REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2z2q_1_E DATA FIRST_RESID 55 DATA SEQUENCE ALTRLSQPGL AFLKcAFAPP DFNTDPGKGI PDRFEGKVVS RKDVLNQSIS DATA SEQUENCE FTAGQDTFIL IAPTPGVAYW SASVPAGTFP TSATTFNPVN YPGFTSMFGT DATA SEQUENCE TSTSRSDQVS SFRYASMNVG IYPTSNLMQF AGSITVWKCP VKLSTVQFPV DATA SEQUENCE ATDPATSSLV HTLVGLDGVL AVGPDNFSES FIKGVFSQSA CNEPDFEFND DATA SEQUENCE ILEGIQTLPP ANVSLGSTGQ PFTMDSGAEA TSGVVGWGNM DTIVIRVSAP DATA SEQUENCE EGAVNSAILK AWScIEYRPN PNAMLYQFGH DSPPLDEVAL QEYRTVARSL DATA SEQUENCE PVAVIAAQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 A HA 0.000 nan 4.320 nan 0.000 0.244 55 A C 0.000 177.595 177.584 0.019 0.000 1.274 55 A CA 0.000 52.046 52.037 0.015 0.000 0.836 55 A CB 0.000 19.008 19.000 0.013 0.000 0.831 56 L N 2.635 123.870 121.223 0.021 0.000 2.762 56 L HA 0.044 4.384 4.340 0.000 0.000 0.250 56 L C 1.445 178.328 176.870 0.022 0.000 1.160 56 L CA 1.387 56.243 54.840 0.026 0.000 0.951 56 L CB -0.534 41.542 42.059 0.029 0.000 1.148 56 L HN 0.748 nan 8.230 nan 0.000 0.424 57 T N -5.540 109.025 114.554 0.017 0.000 3.085 57 T HA 0.123 4.473 4.350 0.000 0.000 0.264 57 T C 1.539 176.247 174.700 0.013 0.000 1.019 57 T CA -0.463 61.645 62.100 0.013 0.000 0.910 57 T CB 0.107 68.980 68.868 0.009 0.000 1.059 57 T HN 0.274 nan 8.240 nan 0.000 0.542 58 R N 0.653 121.164 120.500 0.019 0.000 2.297 58 R HA 0.334 4.675 4.340 0.000 0.000 0.197 58 R C 0.193 176.507 176.300 0.023 0.000 0.943 58 R CA 0.103 56.214 56.100 0.019 0.000 1.038 58 R CB -0.148 30.165 30.300 0.023 0.000 0.957 58 R HN 0.390 nan 8.270 nan 0.000 0.484 59 L N 1.623 122.862 121.223 0.027 0.000 2.325 59 L HA 0.192 4.532 4.340 0.000 0.000 0.279 59 L C 0.832 177.712 176.870 0.017 0.000 1.054 59 L CA -0.637 54.223 54.840 0.032 0.000 0.804 59 L CB 1.538 43.627 42.059 0.049 0.000 1.200 59 L HN 0.019 nan 8.230 nan 0.000 0.436 60 S N 0.843 116.548 115.700 0.009 0.000 2.614 60 S HA 0.064 4.534 4.470 0.000 0.000 0.265 60 S C 0.722 175.317 174.600 -0.007 0.000 1.303 60 S CA -0.416 57.780 58.200 -0.006 0.000 1.000 60 S CB 1.424 64.612 63.200 -0.019 0.000 0.935 60 S HN 0.660 nan 8.310 nan 0.000 0.551 61 Q N 1.559 121.348 119.800 -0.019 0.000 2.029 61 Q HA -0.042 4.298 4.340 0.000 0.000 0.209 61 Q C -0.932 175.051 176.000 -0.027 0.000 0.999 61 Q CA 2.679 58.466 55.803 -0.027 0.000 0.857 61 Q CB -1.759 26.957 28.738 -0.036 0.000 0.926 61 Q HN 0.720 nan 8.270 nan 0.000 0.415 62 P HA -0.042 nan 4.420 nan 0.000 0.217 62 P C 1.057 178.368 177.300 0.017 0.000 1.150 62 P CA 1.798 64.882 63.100 -0.026 0.000 0.832 62 P CB -0.438 31.230 31.700 -0.053 0.000 0.787 63 G N 0.251 109.058 108.800 0.011 0.000 2.476 63 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 63 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 63 G C 1.488 176.481 174.900 0.155 0.000 1.164 63 G CA 0.764 45.908 45.100 0.074 0.000 0.768 63 G HN 0.232 nan 8.290 nan 0.000 0.560 64 L N 1.132 122.399 121.223 0.074 0.000 2.027 64 L HA 0.174 4.514 4.340 0.000 0.000 0.206 64 L C 3.136 180.010 176.870 0.006 0.000 1.074 64 L CA 2.160 57.029 54.840 0.048 0.000 0.745 64 L CB -0.563 41.497 42.059 0.001 0.000 0.898 64 L HN 0.234 nan 8.230 nan 0.000 0.433 65 A N -0.918 121.889 122.820 -0.021 0.000 1.933 65 A HA -0.275 4.045 4.320 0.000 0.000 0.218 65 A C 2.243 179.819 177.584 -0.013 0.000 1.175 65 A CA 1.845 53.835 52.037 -0.079 0.000 0.628 65 A CB -1.172 17.785 19.000 -0.072 0.000 0.814 65 A HN 0.585 nan 8.150 nan 0.000 0.444 66 F N 0.233 120.131 119.950 -0.086 0.000 2.134 66 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 66 F C 1.697 177.483 175.800 -0.022 0.000 1.097 66 F CA 1.378 59.328 58.000 -0.083 0.000 1.264 66 F CB -0.257 38.675 39.000 -0.114 0.000 1.001 66 F HN 0.130 nan 8.300 nan 0.000 0.479 67 L N 0.810 122.010 121.223 -0.039 0.000 2.141 67 L HA -0.151 4.189 4.340 0.000 0.000 0.209 67 L C 2.271 179.148 176.870 0.011 0.000 1.094 67 L CA 1.609 56.444 54.840 -0.008 0.000 0.763 67 L CB -1.278 40.909 42.059 0.213 0.000 0.908 67 L HN 0.166 nan 8.230 nan 0.000 0.437 68 K N -1.892 118.485 120.400 -0.038 0.000 2.062 68 K HA -0.148 4.172 4.320 0.000 0.000 0.205 68 K C 2.314 178.895 176.600 -0.032 0.000 1.051 68 K CA 1.347 57.630 56.287 -0.007 0.000 0.941 68 K CB -0.559 31.730 32.500 -0.350 0.000 0.719 68 K HN 0.285 nan 8.250 nan 0.000 0.440 69 c N 0.942 119.462 118.600 -0.133 0.000 2.413 69 c HA -0.129 4.441 4.570 0.000 0.000 0.276 69 c C 2.890 176.861 174.090 -0.199 0.000 1.236 69 c CA 1.193 57.447 56.329 -0.125 0.000 1.735 69 c CB -0.846 41.606 42.510 -0.097 0.000 2.031 69 c HN 0.566 nan 8.230 nan 0.000 0.474 70 A N -0.772 121.799 122.820 -0.416 0.000 1.877 70 A HA -0.055 4.265 4.320 0.000 0.000 0.216 70 A C 1.643 178.791 177.584 -0.727 0.000 1.186 70 A CA 1.971 53.588 52.037 -0.699 0.000 0.620 70 A CB -0.647 17.639 19.000 -1.190 0.000 0.822 70 A HN 0.648 nan 8.150 nan 0.000 0.443 71 F N -2.485 117.459 119.950 -0.011 0.000 2.728 71 F HA 0.551 5.078 4.527 -0.000 0.000 0.314 71 F C 1.050 176.910 175.800 0.099 0.000 1.094 71 F CA 0.440 58.466 58.000 0.043 0.000 1.217 71 F CB 0.696 39.702 39.000 0.009 0.000 1.056 71 F HN 0.181 nan 8.300 nan 0.000 0.577 72 A N 0.816 123.745 122.820 0.181 0.000 3.292 72 A HA 0.371 4.691 4.320 0.000 0.000 0.231 72 A C -1.875 175.648 177.584 -0.101 0.000 0.952 72 A CA -0.628 51.417 52.037 0.013 0.000 1.044 72 A CB -0.308 18.687 19.000 -0.009 0.000 1.236 72 A HN -0.059 nan 8.150 nan 0.000 0.525 73 P HA -0.087 nan 4.420 nan 0.000 0.220 73 P C -1.322 175.645 177.300 -0.556 0.000 1.148 73 P CA 1.442 64.308 63.100 -0.391 0.000 0.803 73 P CB -0.591 30.722 31.700 -0.645 0.000 0.782 74 P HA -0.083 nan 4.420 nan 0.000 0.229 74 P C 0.789 177.881 177.300 -0.346 0.000 1.160 74 P CA 1.085 63.878 63.100 -0.511 0.000 0.777 74 P CB -0.163 31.208 31.700 -0.549 0.000 0.814 75 D N -0.817 119.299 120.400 -0.472 0.000 2.347 75 D HA 0.061 4.701 4.640 0.000 0.000 0.213 75 D C 0.122 175.949 176.300 -0.788 0.000 0.985 75 D CA 0.650 54.268 54.000 -0.637 0.000 0.879 75 D CB -0.315 39.971 40.800 -0.857 0.000 0.919 75 D HN 0.246 nan 8.370 nan 0.000 0.526 76 F N 0.162 120.038 119.950 -0.125 0.000 2.449 76 F HA 0.232 4.759 4.527 -0.000 0.000 0.342 76 F C 1.326 177.098 175.800 -0.046 0.000 1.127 76 F CA -1.065 56.888 58.000 -0.077 0.000 0.975 76 F CB 1.397 40.353 39.000 -0.074 0.000 1.146 76 F HN -0.366 nan 8.300 nan 0.000 0.444 77 N N 0.983 119.757 118.700 0.122 0.000 2.192 77 N HA -0.176 4.564 4.740 0.000 0.000 0.188 77 N C 0.383 175.948 175.510 0.092 0.000 1.013 77 N CA 1.589 54.687 53.050 0.080 0.000 0.863 77 N CB 0.183 38.704 38.487 0.056 0.000 0.990 77 N HN 0.592 nan 8.380 nan 0.000 0.430 78 T N -0.280 114.338 114.554 0.106 0.000 3.583 78 T HA 0.026 4.376 4.350 0.000 0.000 0.274 78 T C -2.388 172.336 174.700 0.041 0.000 0.698 78 T CA -0.841 61.301 62.100 0.069 0.000 1.262 78 T CB -0.666 68.226 68.868 0.041 0.000 1.000 78 T HN 0.276 nan 8.240 nan 0.000 0.528 79 D N 3.877 124.299 120.400 0.036 0.000 2.477 79 D HA 0.324 4.964 4.640 0.000 0.000 0.239 79 D C -2.509 173.770 176.300 -0.035 0.000 1.102 79 D CA -1.604 52.373 54.000 -0.039 0.000 0.901 79 D CB 1.698 42.412 40.800 -0.144 0.000 1.026 79 D HN 0.268 nan 8.370 nan 0.000 0.515 80 P HA 0.208 nan 4.420 nan 0.000 0.241 80 P C 0.789 178.065 177.300 -0.040 0.000 1.760 80 P CA -0.248 62.836 63.100 -0.028 0.000 1.081 80 P CB 0.259 31.938 31.700 -0.036 0.000 1.975 81 G N 2.167 110.948 108.800 -0.031 0.000 2.115 81 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 81 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 81 G C 1.057 175.952 174.900 -0.008 0.000 1.105 81 G CA -0.068 45.021 45.100 -0.018 0.000 0.893 81 G HN 0.241 nan 8.290 nan 0.000 0.443 82 K N 1.397 121.774 120.400 -0.038 0.000 2.362 82 K HA 0.231 4.551 4.320 0.000 0.000 0.200 82 K C 1.463 178.112 176.600 0.081 0.000 1.046 82 K CA 1.452 57.695 56.287 -0.073 0.000 0.952 82 K CB -0.225 32.198 32.500 -0.127 0.000 0.753 82 K HN 1.282 nan 8.250 nan 0.000 0.466 83 G N -0.814 108.022 108.800 0.061 0.000 2.250 83 G HA2 -0.044 3.916 3.960 0.000 0.000 0.252 83 G HA3 -0.044 3.916 3.960 0.000 0.000 0.252 83 G C -1.326 173.520 174.900 -0.089 0.000 1.325 83 G CA -0.515 44.616 45.100 0.052 0.000 1.091 83 G HN 0.028 nan 8.290 nan 0.000 0.476 84 I N 2.884 123.318 120.570 -0.226 0.000 2.301 84 I HA 0.305 4.475 4.170 0.000 0.000 0.292 84 I C -1.543 174.260 176.117 -0.524 0.000 1.046 84 I CA -1.858 59.071 61.300 -0.618 0.000 1.282 84 I CB 1.916 39.483 38.000 -0.721 0.000 1.409 84 I HN 0.249 nan 8.210 nan 0.000 0.484 85 P HA 0.006 nan 4.420 nan 0.000 0.249 85 P C -0.963 176.120 177.300 -0.363 0.000 1.686 85 P CA 0.087 62.930 63.100 -0.428 0.000 0.873 85 P CB -0.477 30.972 31.700 -0.419 0.000 1.828 86 D N -1.264 118.956 120.400 -0.300 0.000 2.506 86 D HA 0.186 4.826 4.640 0.000 0.000 0.254 86 D C 1.289 177.562 176.300 -0.045 0.000 1.089 86 D CA -1.029 52.875 54.000 -0.159 0.000 1.050 86 D CB 1.079 41.796 40.800 -0.139 0.000 1.221 86 D HN -0.244 nan 8.370 nan 0.000 0.589 87 R N -0.888 119.620 120.500 0.014 0.000 2.174 87 R HA -0.150 4.190 4.340 0.000 0.000 0.253 87 R C 0.576 176.924 176.300 0.079 0.000 1.165 87 R CA 0.622 56.748 56.100 0.043 0.000 0.984 87 R CB -0.757 29.584 30.300 0.067 0.000 0.873 87 R HN 0.473 nan 8.270 nan 0.000 0.456 88 F N 1.855 121.801 119.950 -0.007 0.000 2.538 88 F HA -0.035 4.492 4.527 0.000 0.000 0.371 88 F C 0.686 176.493 175.800 0.011 0.000 1.087 88 F CA 0.431 58.451 58.000 0.033 0.000 1.250 88 F CB 0.547 39.613 39.000 0.110 0.000 1.110 88 F HN -0.064 nan 8.300 nan 0.000 0.570 89 E N 4.035 123.724 120.200 -0.851 0.000 2.876 89 E HA 0.192 4.542 4.350 0.000 0.000 0.208 89 E C 0.631 176.749 176.600 -0.804 0.000 0.981 89 E CA -0.303 55.715 56.400 -0.636 0.000 1.174 89 E CB 0.621 30.137 29.700 -0.306 0.000 1.047 89 E HN 0.783 nan 8.360 nan 0.000 0.477 90 G N 1.319 109.147 108.800 -1.620 0.000 2.588 90 G HA2 0.124 4.084 3.960 0.000 0.000 0.281 90 G HA3 0.124 4.084 3.960 0.000 0.000 0.281 90 G C -0.195 174.528 174.900 -0.295 0.000 1.236 90 G CA -0.467 44.180 45.100 -0.756 0.000 0.969 90 G HN -0.016 nan 8.290 nan 0.000 0.504 91 K N -0.713 119.618 120.400 -0.114 0.000 2.412 91 K HA 0.344 4.664 4.320 0.000 0.000 0.281 91 K C -0.020 176.543 176.600 -0.061 0.000 1.027 91 K CA -0.181 56.029 56.287 -0.128 0.000 0.989 91 K CB 0.300 32.695 32.500 -0.175 0.000 0.935 91 K HN 0.437 nan 8.250 nan 0.000 0.475 92 V N 0.484 120.294 119.914 -0.174 0.000 3.159 92 V HA 0.613 4.733 4.120 0.000 0.000 0.308 92 V C -1.177 174.762 176.094 -0.259 0.000 1.190 92 V CA -1.084 61.164 62.300 -0.087 0.000 1.037 92 V CB 2.019 33.894 31.823 0.088 0.000 1.060 92 V HN 0.385 nan 8.190 nan 0.000 0.437 93 V N 1.461 121.350 119.914 -0.042 0.000 2.448 93 V HA 0.529 4.649 4.120 0.000 0.000 0.295 93 V C 0.263 176.435 176.094 0.130 0.000 1.025 93 V CA -0.106 62.207 62.300 0.021 0.000 0.859 93 V CB 2.014 33.895 31.823 0.097 0.000 0.988 93 V HN 1.015 nan 8.190 nan 0.000 0.431 94 S N 4.658 120.460 115.700 0.171 0.000 2.409 94 S HA 0.376 4.846 4.470 0.000 0.000 0.308 94 S C 0.033 174.710 174.600 0.129 0.000 1.080 94 S CA -0.335 57.964 58.200 0.165 0.000 1.081 94 S CB -0.020 63.309 63.200 0.215 0.000 1.009 94 S HN 0.632 nan 8.310 nan 0.000 0.502 95 R N 3.403 123.982 120.500 0.132 0.000 2.340 95 R HA 0.208 4.548 4.340 0.000 0.000 0.300 95 R C -0.536 175.775 176.300 0.019 0.000 1.069 95 R CA -0.111 56.052 56.100 0.105 0.000 0.984 95 R CB 0.330 30.781 30.300 0.252 0.000 1.003 95 R HN 0.192 nan 8.270 nan 0.000 0.459 96 K N 4.135 124.533 120.400 -0.003 0.000 2.354 96 K HA 0.236 4.556 4.320 0.000 0.000 0.257 96 K C -1.007 175.552 176.600 -0.068 0.000 1.062 96 K CA -0.493 55.790 56.287 -0.007 0.000 0.971 96 K CB 1.049 33.567 32.500 0.029 0.000 1.305 96 K HN 0.551 nan 8.250 nan 0.000 0.449 97 D N 2.353 122.632 120.400 -0.202 0.000 2.295 97 D HA 0.182 4.822 4.640 0.000 0.000 0.248 97 D C -0.189 175.872 176.300 -0.399 0.000 1.154 97 D CA -0.135 53.567 54.000 -0.497 0.000 0.857 97 D CB 1.586 41.706 40.800 -1.133 0.000 1.117 97 D HN 0.272 nan 8.370 nan 0.000 0.468 98 V N 1.194 121.036 119.914 -0.121 0.000 2.760 98 V HA 0.668 4.788 4.120 0.000 0.000 0.309 98 V C -1.308 174.882 176.094 0.161 0.000 1.077 98 V CA -0.979 61.327 62.300 0.011 0.000 0.910 98 V CB 1.973 33.767 31.823 -0.048 0.000 1.008 98 V HN 0.270 nan 8.190 nan 0.000 0.424 99 L N 3.901 125.190 121.223 0.110 0.000 2.346 99 L HA 0.717 5.057 4.340 0.000 0.000 0.274 99 L C -0.546 176.270 176.870 -0.090 0.000 1.007 99 L CA -0.215 54.645 54.840 0.034 0.000 0.818 99 L CB 1.900 43.916 42.059 -0.071 0.000 1.284 99 L HN 0.994 nan 8.230 nan 0.000 0.424 100 N N 2.670 121.344 118.700 -0.043 0.000 2.576 100 N HA 0.401 5.141 4.740 0.000 0.000 0.269 100 N C -1.579 173.925 175.510 -0.010 0.000 1.058 100 N CA -0.460 52.566 53.050 -0.041 0.000 0.860 100 N CB 0.785 39.251 38.487 -0.034 0.000 1.249 100 N HN 0.584 nan 8.380 nan 0.000 0.525 101 Q N 1.986 121.791 119.800 0.008 0.000 2.331 101 Q HA 0.411 4.751 4.340 0.000 0.000 0.267 101 Q C -0.960 175.054 176.000 0.023 0.000 1.006 101 Q CA -0.737 55.083 55.803 0.028 0.000 0.818 101 Q CB 1.350 30.150 28.738 0.103 0.000 1.276 101 Q HN 0.602 nan 8.270 nan 0.000 0.450 102 S N 3.807 119.512 115.700 0.008 0.000 2.584 102 S HA 0.710 5.180 4.470 0.000 0.000 0.273 102 S C -0.036 174.541 174.600 -0.039 0.000 1.311 102 S CA -0.751 57.451 58.200 0.003 0.000 1.034 102 S CB 0.752 63.953 63.200 0.001 0.000 0.939 102 S HN 0.747 nan 8.310 nan 0.000 0.513 103 I N 1.092 121.613 120.570 -0.082 0.000 2.610 103 I HA 0.416 4.586 4.170 0.000 0.000 0.289 103 I C -1.424 174.468 176.117 -0.376 0.000 1.163 103 I CA -0.377 60.771 61.300 -0.253 0.000 1.044 103 I CB 1.986 39.806 38.000 -0.300 0.000 1.251 103 I HN 0.730 nan 8.210 nan 0.000 0.424 104 S N 7.069 122.539 115.700 -0.383 0.000 2.437 104 S HA 0.579 5.049 4.470 0.000 0.000 0.305 104 S C -0.780 173.545 174.600 -0.459 0.000 1.109 104 S CA -0.386 57.648 58.200 -0.278 0.000 1.099 104 S CB 0.827 63.956 63.200 -0.118 0.000 1.004 104 S HN 0.398 nan 8.310 nan 0.000 0.475 105 F N 2.293 122.218 119.950 -0.041 0.000 2.411 105 F HA 0.288 4.815 4.527 -0.000 0.000 0.350 105 F C 1.452 177.206 175.800 -0.076 0.000 1.114 105 F CA -0.808 57.150 58.000 -0.069 0.000 1.135 105 F CB 0.623 39.543 39.000 -0.133 0.000 1.120 105 F HN 0.441 nan 8.300 nan 0.000 0.495 106 T N 0.999 115.589 114.554 0.060 0.000 2.870 106 T HA 0.523 4.873 4.350 0.000 0.000 0.300 106 T C 0.308 175.023 174.700 0.024 0.000 0.989 106 T CA -0.998 61.115 62.100 0.023 0.000 1.139 106 T CB 0.901 69.771 68.868 0.004 0.000 0.920 106 T HN 0.779 nan 8.240 nan 0.000 0.537 107 A N 2.358 125.180 122.820 0.002 0.000 2.483 107 A HA 0.541 4.861 4.320 0.000 0.000 0.238 107 A C 1.697 179.275 177.584 -0.009 0.000 1.070 107 A CA 0.087 52.117 52.037 -0.012 0.000 0.770 107 A CB -1.028 17.961 19.000 -0.019 0.000 1.008 107 A HN 2.223 nan 8.150 nan 0.000 0.497 108 G N 0.218 109.009 108.800 -0.016 0.000 2.199 108 G HA2 -0.190 3.770 3.960 0.000 0.000 0.254 108 G HA3 -0.190 3.770 3.960 0.000 0.000 0.254 108 G C 0.181 175.078 174.900 -0.004 0.000 0.982 108 G CA 0.605 45.699 45.100 -0.011 0.000 0.632 108 G HN 0.908 nan 8.290 nan 0.000 0.529 109 Q N 0.329 120.131 119.800 0.004 0.000 2.297 109 Q HA 0.596 4.936 4.340 0.000 0.000 0.268 109 Q C -1.445 174.565 176.000 0.017 0.000 1.045 109 Q CA -0.639 55.175 55.803 0.018 0.000 0.861 109 Q CB 1.661 30.420 28.738 0.034 0.000 1.344 109 Q HN 0.237 nan 8.270 nan 0.000 0.452 110 D N 1.148 121.573 120.400 0.040 0.000 2.414 110 D HA 0.293 4.933 4.640 0.000 0.000 0.232 110 D C -0.797 175.572 176.300 0.116 0.000 1.070 110 D CA -0.100 53.910 54.000 0.017 0.000 0.839 110 D CB 1.296 42.116 40.800 0.034 0.000 1.079 110 D HN 0.184 nan 8.370 nan 0.000 0.521 111 T N 2.297 116.888 114.554 0.061 0.000 2.856 111 T HA 0.369 4.719 4.350 0.000 0.000 0.292 111 T C -0.208 174.548 174.700 0.093 0.000 0.980 111 T CA -0.208 61.998 62.100 0.177 0.000 1.091 111 T CB 0.311 69.371 68.868 0.322 0.000 0.936 111 T HN 0.060 nan 8.240 nan 0.000 0.503 112 F N 2.607 122.617 119.950 0.100 0.000 2.444 112 F HA 0.562 5.089 4.527 0.000 0.000 0.342 112 F C 0.168 176.136 175.800 0.279 0.000 1.121 112 F CA -1.164 56.939 58.000 0.171 0.000 0.997 112 F CB 0.960 40.117 39.000 0.261 0.000 1.130 112 F HN 0.341 nan 8.300 nan 0.000 0.454 113 I N 5.009 125.724 120.570 0.242 0.000 2.378 113 I HA 0.387 4.557 4.170 0.000 0.000 0.291 113 I C -0.969 175.225 176.117 0.128 0.000 0.992 113 I CA -0.594 60.833 61.300 0.211 0.000 1.154 113 I CB 1.553 39.547 38.000 -0.010 0.000 1.315 113 I HN 0.327 nan 8.210 nan 0.000 0.448 114 L N 6.733 128.071 121.223 0.192 0.000 2.305 114 L HA 0.515 4.855 4.340 0.000 0.000 0.284 114 L C -0.587 176.386 176.870 0.171 0.000 1.013 114 L CA -0.731 54.154 54.840 0.076 0.000 0.819 114 L CB 1.521 43.556 42.059 -0.040 0.000 1.227 114 L HN 0.395 nan 8.230 nan 0.000 0.417 115 I N 3.344 123.954 120.570 0.065 0.000 2.310 115 I HA 0.487 4.657 4.170 0.000 0.000 0.287 115 I C 0.404 176.527 176.117 0.011 0.000 1.073 115 I CA -0.057 61.292 61.300 0.081 0.000 1.216 115 I CB 0.820 38.830 38.000 0.017 0.000 1.415 115 I HN 0.605 nan 8.210 nan 0.000 0.480 116 A N 9.232 132.070 122.820 0.030 0.000 2.356 116 A HA 0.800 5.120 4.320 0.000 0.000 0.323 116 A C -2.211 175.149 177.584 -0.374 0.000 1.119 116 A CA -1.510 50.388 52.037 -0.232 0.000 0.790 116 A CB 1.157 19.982 19.000 -0.292 0.000 1.273 116 A HN 0.478 nan 8.150 nan 0.000 0.452 117 P HA 0.024 nan 4.420 nan 0.000 0.246 117 P C -0.065 176.905 177.300 -0.550 0.000 1.675 117 P CA 0.484 63.041 63.100 -0.906 0.000 0.908 117 P CB -1.137 29.912 31.700 -1.086 0.000 1.890 118 T N -1.883 112.549 114.554 -0.204 0.000 2.853 118 T HA 0.415 4.765 4.350 0.000 0.000 0.317 118 T C -2.777 172.025 174.700 0.171 0.000 1.059 118 T CA -3.032 59.084 62.100 0.026 0.000 0.954 118 T CB 0.393 69.426 68.868 0.275 0.000 0.994 118 T HN -0.087 nan 8.240 nan 0.000 0.479 119 P HA 0.157 nan 4.420 nan 0.000 0.261 119 P C 1.324 178.739 177.300 0.191 0.000 1.165 119 P CA 1.410 64.497 63.100 -0.021 0.000 0.759 119 P CB 0.055 31.516 31.700 -0.399 0.000 0.772 120 G N 1.370 110.429 108.800 0.431 0.000 2.234 120 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 120 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 120 G C 0.015 175.274 174.900 0.597 0.000 0.987 120 G CA 0.049 45.536 45.100 0.644 0.000 0.625 120 G HN 0.560 nan 8.290 nan 0.000 0.532 121 V N 1.286 121.419 119.914 0.366 0.000 2.350 121 V HA 0.688 4.808 4.120 0.000 0.000 0.285 121 V C 1.377 177.395 176.094 -0.126 0.000 1.014 121 V CA 0.234 62.532 62.300 -0.004 0.000 0.831 121 V CB 0.804 32.535 31.823 -0.154 0.000 1.000 121 V HN 0.752 nan 8.190 nan 0.000 0.433 122 A N 5.384 127.859 122.820 -0.575 0.000 1.851 122 A HA -0.000 4.320 4.320 0.000 0.000 0.216 122 A C 0.718 178.193 177.584 -0.181 0.000 1.195 122 A CA 2.147 53.693 52.037 -0.817 0.000 0.622 122 A CB -0.167 18.163 19.000 -1.118 0.000 0.831 122 A HN 1.196 nan 8.150 nan 0.000 0.444 123 Y N -6.220 113.892 120.300 -0.313 0.000 2.656 123 Y HA 0.611 5.161 4.550 0.000 0.000 0.334 123 Y C -1.776 174.009 175.900 -0.191 0.000 1.179 123 Y CA -2.543 55.493 58.100 -0.106 0.000 1.050 123 Y CB 0.177 38.599 38.460 -0.064 0.000 1.308 123 Y HN 0.103 nan 8.280 nan 0.000 0.456 124 W N 1.781 123.203 121.300 0.203 0.000 2.736 124 W HA 0.771 5.431 4.660 -0.000 0.000 0.335 124 W C -0.603 176.183 176.519 0.445 0.000 1.059 124 W CA -0.442 57.017 57.345 0.191 0.000 1.226 124 W CB 2.275 31.817 29.460 0.136 0.000 1.416 124 W HN 0.812 nan 8.180 nan 0.000 0.505 125 S N 1.184 117.277 115.700 0.655 0.000 2.651 125 S HA 0.980 5.450 4.470 0.000 0.000 0.279 125 S C -1.021 173.753 174.600 0.291 0.000 1.148 125 S CA -0.689 57.899 58.200 0.647 0.000 0.837 125 S CB 2.101 65.589 63.200 0.479 0.000 1.138 125 S HN 1.206 nan 8.310 nan 0.000 0.478 126 A N 0.743 123.551 122.820 -0.021 0.000 2.612 126 A HA 0.872 5.192 4.320 0.000 0.000 0.293 126 A C -0.525 176.972 177.584 -0.145 0.000 1.075 126 A CA -0.235 51.580 52.037 -0.370 0.000 0.680 126 A CB 1.123 19.395 19.000 -1.214 0.000 1.279 126 A HN 2.120 nan 8.150 nan 0.000 0.411 127 S N -0.056 115.580 115.700 -0.107 0.000 2.568 127 S HA 0.881 5.351 4.470 0.000 0.000 0.293 127 S C -1.056 173.523 174.600 -0.035 0.000 1.089 127 S CA -0.616 57.593 58.200 0.014 0.000 0.945 127 S CB 1.659 64.888 63.200 0.048 0.000 1.077 127 S HN 1.859 nan 8.310 nan 0.000 0.485 128 V N 1.934 121.863 119.914 0.024 0.000 3.130 128 V HA 0.639 4.759 4.120 0.000 0.000 0.310 128 V C -2.693 173.411 176.094 0.017 0.000 1.158 128 V CA -2.423 59.867 62.300 -0.017 0.000 1.029 128 V CB 2.547 34.323 31.823 -0.079 0.000 1.057 128 V HN 0.879 nan 8.190 nan 0.000 0.436 129 P HA 0.152 nan 4.420 nan 0.000 0.266 129 P C -0.637 176.671 177.300 0.013 0.000 1.195 129 P CA 0.247 63.352 63.100 0.009 0.000 0.768 129 P CB 0.304 32.009 31.700 0.008 0.000 0.838 130 A N 3.532 126.356 122.820 0.007 0.000 2.603 130 A HA 0.322 4.642 4.320 0.000 0.000 0.235 130 A C 1.673 179.259 177.584 0.005 0.000 1.035 130 A CA 0.975 53.011 52.037 -0.001 0.000 0.755 130 A CB -1.465 17.531 19.000 -0.007 0.000 0.954 130 A HN 0.921 nan 8.150 nan 0.000 0.511 131 G N 1.167 109.963 108.800 -0.008 0.000 2.179 131 G HA2 -0.168 3.792 3.960 0.000 0.000 0.260 131 G HA3 -0.168 3.792 3.960 0.000 0.000 0.260 131 G C 0.681 175.606 174.900 0.042 0.000 0.977 131 G CA 1.358 46.469 45.100 0.018 0.000 0.641 131 G HN 2.354 nan 8.290 nan 0.000 0.533 132 T N -2.287 112.269 114.554 0.002 0.000 2.844 132 T HA 0.848 5.198 4.350 0.000 0.000 0.274 132 T C -0.172 174.443 174.700 -0.140 0.000 0.991 132 T CA -0.740 61.404 62.100 0.074 0.000 0.983 132 T CB 2.236 71.156 68.868 0.087 0.000 1.310 132 T HN 0.464 nan 8.240 nan 0.000 0.596 133 F N -0.393 119.577 119.950 0.032 0.000 2.664 133 F HA 0.669 5.196 4.527 -0.000 0.000 0.329 133 F C -2.421 173.215 175.800 -0.274 0.000 1.090 133 F CA -2.485 55.422 58.000 -0.156 0.000 0.978 133 F CB 1.102 40.092 39.000 -0.017 0.000 1.378 133 F HN 0.371 nan 8.300 nan 0.000 0.495 134 P HA 0.193 nan 4.420 nan 0.000 0.268 134 P C -0.599 176.735 177.300 0.057 0.000 1.208 134 P CA 0.112 63.082 63.100 -0.217 0.000 0.777 134 P CB 0.576 32.060 31.700 -0.361 0.000 0.875 135 T N -3.395 111.196 114.554 0.062 0.000 2.804 135 T HA 0.308 4.658 4.350 0.000 0.000 0.290 135 T C 1.119 175.902 174.700 0.138 0.000 1.099 135 T CA -0.076 62.089 62.100 0.108 0.000 1.011 135 T CB 0.725 69.627 68.868 0.056 0.000 1.291 135 T HN 0.225 nan 8.240 nan 0.000 0.523 136 S N -0.072 115.692 115.700 0.106 0.000 2.493 136 S HA -0.029 4.441 4.470 0.000 0.000 0.243 136 S C 2.038 176.686 174.600 0.082 0.000 0.991 136 S CA 0.701 58.960 58.200 0.099 0.000 0.957 136 S CB -0.984 62.248 63.200 0.054 0.000 0.756 136 S HN 1.110 nan 8.310 nan 0.000 0.521 137 A N 1.031 123.883 122.820 0.054 0.000 2.169 137 A HA 0.266 4.586 4.320 0.000 0.000 0.212 137 A C 1.164 178.753 177.584 0.008 0.000 1.153 137 A CA 0.397 52.449 52.037 0.026 0.000 0.756 137 A CB -0.543 18.462 19.000 0.007 0.000 0.813 137 A HN 0.475 nan 8.150 nan 0.000 0.471 138 T N 1.034 115.591 114.554 0.006 0.000 2.897 138 T HA 0.448 4.798 4.350 0.000 0.000 0.294 138 T C -0.239 174.448 174.700 -0.022 0.000 1.004 138 T CA 0.324 62.367 62.100 -0.095 0.000 1.106 138 T CB 1.151 69.864 68.868 -0.259 0.000 0.949 138 T HN 0.124 nan 8.240 nan 0.000 0.520 139 T N 2.988 117.480 114.554 -0.104 0.000 2.881 139 T HA 0.475 4.825 4.350 0.000 0.000 0.291 139 T C -0.750 173.925 174.700 -0.041 0.000 0.990 139 T CA -0.455 61.664 62.100 0.033 0.000 0.976 139 T CB 0.353 69.258 68.868 0.062 0.000 0.970 139 T HN 0.348 nan 8.240 nan 0.000 0.438 140 F N 3.278 123.292 119.950 0.108 0.000 2.394 140 F HA 0.444 4.971 4.527 0.000 0.000 0.340 140 F C 1.116 177.114 175.800 0.329 0.000 1.105 140 F CA -0.571 57.539 58.000 0.183 0.000 1.124 140 F CB 1.007 40.131 39.000 0.206 0.000 1.145 140 F HN 0.372 nan 8.300 nan 0.000 0.505 141 N N 4.101 123.053 118.700 0.420 0.000 2.319 141 N HA 0.402 5.142 4.740 0.000 0.000 0.305 141 N C -2.854 172.657 175.510 0.001 0.000 1.103 141 N CA -1.450 51.738 53.050 0.230 0.000 0.815 141 N CB 2.259 40.784 38.487 0.063 0.000 1.288 141 N HN 0.194 nan 8.380 nan 0.000 0.493 142 P HA 0.263 nan 4.420 nan 0.000 0.279 142 P C -0.833 176.033 177.300 -0.724 0.000 1.252 142 P CA -0.351 62.149 63.100 -0.999 0.000 0.811 142 P CB 1.338 32.208 31.700 -1.383 0.000 1.035 143 V N 2.477 121.856 119.914 -0.892 0.000 2.488 143 V HA 0.228 4.348 4.120 0.000 0.000 0.293 143 V C 0.011 175.709 176.094 -0.661 0.000 1.027 143 V CA -0.708 61.128 62.300 -0.772 0.000 0.862 143 V CB 1.046 32.177 31.823 -1.152 0.000 1.008 143 V HN 0.508 nan 8.190 nan 0.000 0.428 144 N N 2.500 120.936 118.700 -0.439 0.000 2.467 144 N HA 0.354 5.094 4.740 0.000 0.000 0.262 144 N C -0.513 174.908 175.510 -0.149 0.000 1.234 144 N CA -0.136 52.757 53.050 -0.261 0.000 0.952 144 N CB 0.598 39.004 38.487 -0.136 0.000 1.158 144 N HN 0.540 nan 8.380 nan 0.000 0.463 145 Y N 0.355 120.666 120.300 0.017 0.000 2.301 145 Y HA 0.223 4.773 4.550 0.000 0.000 0.328 145 Y C -1.452 174.483 175.900 0.059 0.000 1.242 145 Y CA -1.560 56.561 58.100 0.036 0.000 1.323 145 Y CB 0.505 39.014 38.460 0.082 0.000 1.266 145 Y HN 0.393 nan 8.280 nan 0.000 0.527 146 P HA 0.025 nan 4.420 nan 0.000 0.266 146 P C 0.351 177.728 177.300 0.127 0.000 1.193 146 P CA 1.528 64.704 63.100 0.127 0.000 0.770 146 P CB 0.430 32.181 31.700 0.086 0.000 0.836 147 G N 1.564 110.421 108.800 0.096 0.000 2.157 147 G HA2 -0.351 3.609 3.960 0.000 0.000 0.248 147 G HA3 -0.351 3.609 3.960 0.000 0.000 0.248 147 G C 0.726 175.658 174.900 0.054 0.000 0.979 147 G CA 0.165 45.294 45.100 0.048 0.000 0.650 147 G HN 0.508 nan 8.290 nan 0.000 0.529 148 F N 2.339 122.322 119.950 0.055 0.000 2.065 148 F HA -0.176 4.351 4.527 0.000 0.000 0.298 148 F C 2.937 178.790 175.800 0.088 0.000 1.112 148 F CA 3.475 61.556 58.000 0.134 0.000 1.212 148 F CB -0.398 38.689 39.000 0.146 0.000 0.975 148 F HN 0.345 nan 8.300 nan 0.000 0.476 149 T N -2.298 112.423 114.554 0.278 0.000 2.915 149 T HA -0.142 4.208 4.350 0.000 0.000 0.269 149 T C 2.041 176.709 174.700 -0.052 0.000 1.071 149 T CA 1.033 63.218 62.100 0.143 0.000 1.132 149 T CB -1.085 67.885 68.868 0.171 0.000 0.878 149 T HN 0.405 nan 8.240 nan 0.000 0.479 150 S N 0.417 116.065 115.700 -0.087 0.000 2.507 150 S HA 0.147 4.617 4.470 0.000 0.000 0.235 150 S C 1.885 176.318 174.600 -0.280 0.000 0.988 150 S CA 0.420 58.539 58.200 -0.135 0.000 0.944 150 S CB -0.537 62.610 63.200 -0.090 0.000 0.762 150 S HN 0.485 nan 8.310 nan 0.000 0.526 151 M N -0.873 118.423 119.600 -0.507 0.000 2.638 151 M HA 0.381 4.861 4.480 0.000 0.000 0.256 151 M C 0.268 175.943 176.300 -1.041 0.000 1.282 151 M CA 0.621 55.375 55.300 -0.911 0.000 1.155 151 M CB 0.449 32.200 32.600 -1.415 0.000 1.345 151 M HN 0.357 nan 8.290 nan 0.000 0.523 152 F N 0.407 120.110 119.950 -0.412 0.000 2.683 152 F HA 0.437 4.964 4.527 0.000 0.000 0.306 152 F C 1.202 176.916 175.800 -0.145 0.000 1.102 152 F CA -0.073 57.713 58.000 -0.356 0.000 1.244 152 F CB 0.298 38.900 39.000 -0.664 0.000 1.029 152 F HN 0.247 nan 8.300 nan 0.000 0.545 153 G N 1.250 110.056 108.800 0.011 0.000 2.741 153 G HA2 -0.247 3.713 3.960 0.000 0.000 0.222 153 G HA3 -0.247 3.713 3.960 0.000 0.000 0.222 153 G C 0.545 175.527 174.900 0.137 0.000 1.364 153 G CA -0.009 45.131 45.100 0.066 0.000 0.866 153 G HN 0.332 nan 8.290 nan 0.000 0.555 154 T N -2.985 111.636 114.554 0.112 0.000 3.040 154 T HA 0.554 4.904 4.350 0.000 0.000 0.266 154 T C 0.844 175.609 174.700 0.109 0.000 1.005 154 T CA 1.370 63.541 62.100 0.118 0.000 0.906 154 T CB 0.270 69.187 68.868 0.081 0.000 1.082 154 T HN 2.028 nan 8.240 nan 0.000 0.531 155 T N -0.708 113.912 114.554 0.110 0.000 2.906 155 T HA 0.496 4.846 4.350 0.000 0.000 0.295 155 T C 1.050 175.820 174.700 0.116 0.000 1.061 155 T CA 0.027 62.185 62.100 0.097 0.000 1.000 155 T CB 1.919 70.830 68.868 0.072 0.000 1.103 155 T HN 0.054 nan 8.240 nan 0.000 0.486 156 S N 0.805 116.570 115.700 0.109 0.000 2.653 156 S HA 0.009 4.479 4.470 0.000 0.000 0.233 156 S C 1.190 175.854 174.600 0.107 0.000 0.970 156 S CA 0.761 59.033 58.200 0.119 0.000 0.947 156 S CB -0.691 62.573 63.200 0.106 0.000 0.771 156 S HN 0.792 nan 8.310 nan 0.000 0.538 157 T N 1.282 115.892 114.554 0.094 0.000 3.132 157 T HA 0.275 4.625 4.350 0.000 0.000 0.274 157 T C 0.587 175.334 174.700 0.079 0.000 1.011 157 T CA 0.188 62.337 62.100 0.081 0.000 0.899 157 T CB -0.001 68.906 68.868 0.066 0.000 1.089 157 T HN 0.554 nan 8.240 nan 0.000 0.543 158 S N 0.306 116.062 115.700 0.092 0.000 2.749 158 S HA 0.255 4.725 4.470 0.000 0.000 0.246 158 S C 1.607 176.273 174.600 0.111 0.000 1.023 158 S CA -0.703 57.548 58.200 0.085 0.000 1.012 158 S CB 0.235 63.477 63.200 0.071 0.000 0.942 158 S HN 0.143 nan 8.310 nan 0.000 0.531 159 R N 2.528 123.110 120.500 0.136 0.000 2.096 159 R HA 0.022 4.362 4.340 0.000 0.000 0.235 159 R C 1.875 178.301 176.300 0.209 0.000 1.127 159 R CA 1.511 57.723 56.100 0.186 0.000 0.968 159 R CB -1.275 29.097 30.300 0.120 0.000 0.861 159 R HN 0.631 nan 8.270 nan 0.000 0.440 160 S N 0.405 116.190 115.700 0.142 0.000 2.679 160 S HA 0.092 4.562 4.470 0.000 0.000 0.233 160 S C 0.547 175.193 174.600 0.076 0.000 0.951 160 S CA -0.324 57.952 58.200 0.126 0.000 0.973 160 S CB 0.271 63.539 63.200 0.114 0.000 0.778 160 S HN -0.022 nan 8.310 nan 0.000 0.477 161 D N 2.036 122.469 120.400 0.055 0.000 2.149 161 D HA -0.021 4.619 4.640 0.000 0.000 0.201 161 D C 2.165 178.458 176.300 -0.013 0.000 0.972 161 D CA 1.133 55.143 54.000 0.016 0.000 0.835 161 D CB 0.098 40.902 40.800 0.007 0.000 0.966 161 D HN 0.509 nan 8.370 nan 0.000 0.476 162 Q N -0.207 119.566 119.800 -0.045 0.000 2.387 162 Q HA 0.131 4.471 4.340 0.000 0.000 0.212 162 Q C 0.807 176.776 176.000 -0.051 0.000 0.925 162 Q CA 0.399 56.151 55.803 -0.084 0.000 0.901 162 Q CB 0.837 29.454 28.738 -0.202 0.000 1.020 162 Q HN 0.239 nan 8.270 nan 0.000 0.545 163 V N -1.267 118.626 119.914 -0.035 0.000 2.876 163 V HA 0.580 4.700 4.120 0.000 0.000 0.312 163 V C 0.624 176.804 176.094 0.143 0.000 1.085 163 V CA -0.112 62.215 62.300 0.045 0.000 0.945 163 V CB 1.949 33.751 31.823 -0.036 0.000 1.017 163 V HN 0.173 nan 8.190 nan 0.000 0.428 164 S N 1.397 117.196 115.700 0.165 0.000 2.514 164 S HA 0.377 4.847 4.470 0.000 0.000 0.223 164 S C 0.706 175.442 174.600 0.227 0.000 1.046 164 S CA 0.524 58.821 58.200 0.161 0.000 0.914 164 S CB -0.113 63.141 63.200 0.089 0.000 0.807 164 S HN 1.756 nan 8.310 nan 0.000 0.497 165 S N 0.201 116.068 115.700 0.279 0.000 2.656 165 S HA 0.833 5.303 4.470 0.000 0.000 0.273 165 S C -1.089 173.830 174.600 0.531 0.000 1.168 165 S CA -0.921 57.480 58.200 0.333 0.000 0.817 165 S CB 1.277 64.525 63.200 0.081 0.000 1.146 165 S HN 0.977 nan 8.310 nan 0.000 0.475 166 F N -1.571 118.593 119.950 0.357 0.000 2.773 166 F HA 0.899 5.426 4.527 -0.000 0.000 0.314 166 F C -1.786 174.048 175.800 0.057 0.000 1.160 166 F CA -1.296 56.827 58.000 0.206 0.000 0.920 166 F CB 1.084 40.033 39.000 -0.085 0.000 1.323 166 F HN 0.829 nan 8.300 nan 0.000 0.457 167 R N 0.635 121.021 120.500 -0.190 0.000 2.548 167 R HA 0.502 4.842 4.340 0.000 0.000 0.280 167 R C -2.346 173.945 176.300 -0.015 0.000 1.061 167 R CA -0.863 55.088 56.100 -0.248 0.000 0.915 167 R CB 1.096 31.033 30.300 -0.606 0.000 1.210 167 R HN 0.674 nan 8.270 nan 0.000 0.442 168 Y N 1.019 121.358 120.300 0.065 0.000 2.346 168 Y HA 0.352 4.902 4.550 -0.000 0.000 0.330 168 Y C 1.237 177.216 175.900 0.133 0.000 1.178 168 Y CA 0.724 58.878 58.100 0.089 0.000 1.331 168 Y CB 1.664 40.187 38.460 0.105 0.000 1.253 168 Y HN 0.943 nan 8.280 nan 0.000 0.529 169 A N 1.611 124.561 122.820 0.216 0.000 2.035 169 A HA 0.297 4.617 4.320 0.000 0.000 0.208 169 A C 0.269 177.964 177.584 0.184 0.000 1.206 169 A CA 0.818 52.975 52.037 0.199 0.000 0.773 169 A CB -0.039 19.031 19.000 0.117 0.000 0.878 169 A HN 0.601 nan 8.150 nan 0.000 0.469 170 S N -2.692 113.121 115.700 0.189 0.000 2.565 170 S HA 0.692 5.162 4.470 0.000 0.000 0.269 170 S C -0.032 174.700 174.600 0.220 0.000 1.153 170 S CA -0.568 57.713 58.200 0.135 0.000 0.835 170 S CB 1.071 64.265 63.200 -0.010 0.000 1.122 170 S HN 0.102 nan 8.310 nan 0.000 0.462 171 M N 0.869 120.553 119.600 0.141 0.000 3.204 171 M HA 0.400 4.880 4.480 0.000 0.000 0.189 171 M C -0.760 175.638 176.300 0.164 0.000 1.723 171 M CA -0.067 55.330 55.300 0.160 0.000 1.510 171 M CB -0.343 32.292 32.600 0.058 0.000 0.954 171 M HN 0.876 nan 8.290 nan 0.000 0.583 172 N N 1.043 119.772 118.700 0.048 0.000 3.886 172 N HA -0.110 4.630 4.740 0.000 0.000 0.294 172 N C -1.211 174.428 175.510 0.217 0.000 2.109 172 N CA 0.180 53.257 53.050 0.046 0.000 2.630 172 N CB -0.496 38.133 38.487 0.235 0.000 0.502 172 N HN 0.318 nan 8.380 nan 0.000 0.624 173 V N 0.418 120.307 119.914 -0.040 0.000 2.971 173 V HA 0.943 5.063 4.120 0.000 0.000 0.309 173 V C -0.069 176.026 176.094 0.002 0.000 1.130 173 V CA 0.113 62.453 62.300 0.066 0.000 0.964 173 V CB 2.172 33.960 31.823 -0.058 0.000 1.029 173 V HN 0.898 nan 8.190 nan 0.000 0.427 174 G N 4.781 113.712 108.800 0.218 0.000 2.620 174 G HA2 0.728 4.688 3.960 0.000 0.000 0.301 174 G HA3 0.728 4.688 3.960 0.000 0.000 0.301 174 G C -1.623 173.132 174.900 -0.242 0.000 1.347 174 G CA -0.584 44.578 45.100 0.103 0.000 0.971 174 G HN 0.766 nan 8.290 nan 0.000 0.488 175 I N 1.553 121.800 120.570 -0.539 0.000 2.411 175 I HA 0.253 4.423 4.170 0.000 0.000 0.284 175 I C -1.179 174.564 176.117 -0.624 0.000 1.012 175 I CA -0.715 60.346 61.300 -0.399 0.000 1.119 175 I CB 1.530 39.385 38.000 -0.241 0.000 1.261 175 I HN 0.406 nan 8.210 nan 0.000 0.448 176 Y N 6.842 127.131 120.300 -0.019 0.000 2.491 176 Y HA 0.379 4.929 4.550 0.000 0.000 0.334 176 Y C -2.259 173.603 175.900 -0.065 0.000 0.969 176 Y CA -3.069 55.004 58.100 -0.045 0.000 1.241 176 Y CB 0.406 38.868 38.460 0.003 0.000 1.105 176 Y HN 0.371 nan 8.280 nan 0.000 0.503 177 P HA -0.047 nan 4.420 nan 0.000 0.264 177 P C 0.633 177.957 177.300 0.040 0.000 1.183 177 P CA 0.568 63.589 63.100 -0.131 0.000 0.763 177 P CB 0.652 32.118 31.700 -0.389 0.000 0.807 178 T N -2.020 112.612 114.554 0.131 0.000 3.200 178 T HA 0.240 4.590 4.350 0.000 0.000 0.284 178 T C 0.405 175.197 174.700 0.153 0.000 1.009 178 T CA -0.295 61.880 62.100 0.125 0.000 0.907 178 T CB -0.260 68.678 68.868 0.117 0.000 1.120 178 T HN 0.159 nan 8.240 nan 0.000 0.534 179 S N 3.137 118.966 115.700 0.214 0.000 2.652 179 S HA 0.514 4.984 4.470 0.000 0.000 0.270 179 S C 0.379 175.102 174.600 0.205 0.000 1.243 179 S CA -0.879 57.468 58.200 0.244 0.000 0.999 179 S CB 0.606 64.037 63.200 0.386 0.000 0.973 179 S HN 0.815 nan 8.310 nan 0.000 0.544 180 N N -0.037 118.784 118.700 0.202 0.000 2.408 180 N HA 0.216 4.956 4.740 0.000 0.000 0.260 180 N C 0.269 175.955 175.510 0.292 0.000 1.242 180 N CA -0.629 52.529 53.050 0.180 0.000 0.959 180 N CB 0.070 38.631 38.487 0.124 0.000 1.201 180 N HN 0.493 nan 8.380 nan 0.000 0.511 181 L N -0.917 120.458 121.223 0.253 0.000 2.610 181 L HA 0.102 4.442 4.340 0.000 0.000 0.232 181 L C 1.068 178.082 176.870 0.240 0.000 1.149 181 L CA 0.494 55.559 54.840 0.374 0.000 0.872 181 L CB -0.424 41.783 42.059 0.247 0.000 0.992 181 L HN 0.593 nan 8.230 nan 0.000 0.447 182 M N -1.250 118.422 119.600 0.119 0.000 2.333 182 M HA 0.115 4.595 4.480 0.000 0.000 0.257 182 M C 1.158 177.415 176.300 -0.071 0.000 1.078 182 M CA 0.606 55.904 55.300 -0.002 0.000 1.005 182 M CB 0.450 33.061 32.600 0.018 0.000 1.444 182 M HN 0.273 nan 8.290 nan 0.000 0.496 183 Q N -0.101 119.679 119.800 -0.033 0.000 2.143 183 Q HA 0.216 4.556 4.340 0.000 0.000 0.242 183 Q C 0.446 176.413 176.000 -0.055 0.000 0.790 183 Q CA -0.054 55.719 55.803 -0.049 0.000 0.954 183 Q CB 0.661 29.416 28.738 0.028 0.000 1.155 183 Q HN 0.478 nan 8.270 nan 0.000 0.474 184 F N 1.205 121.188 119.950 0.055 0.000 2.390 184 F HA 0.660 5.187 4.527 0.000 0.000 0.307 184 F C 0.027 175.839 175.800 0.019 0.000 1.227 184 F CA -0.824 57.207 58.000 0.052 0.000 1.179 184 F CB 0.458 39.582 39.000 0.207 0.000 1.280 184 F HN -0.087 nan 8.300 nan 0.000 0.548 185 A N 0.161 123.061 122.820 0.134 0.000 2.586 185 A HA 0.720 5.040 4.320 0.000 0.000 0.291 185 A C -0.271 177.397 177.584 0.139 0.000 1.062 185 A CA -0.259 51.788 52.037 0.017 0.000 0.666 185 A CB 0.522 19.455 19.000 -0.111 0.000 1.281 185 A HN 2.622 nan 8.150 nan 0.000 0.421 186 G N -0.620 108.252 108.800 0.120 0.000 2.610 186 G HA2 0.526 4.486 3.960 0.000 0.000 0.304 186 G HA3 0.526 4.486 3.960 0.000 0.000 0.304 186 G C -0.057 174.927 174.900 0.140 0.000 1.309 186 G CA 0.276 45.420 45.100 0.073 0.000 0.906 186 G HN 2.657 nan 8.290 nan 0.000 0.521 187 S N -1.425 114.316 115.700 0.067 0.000 2.632 187 S HA 0.844 5.314 4.470 0.000 0.000 0.289 187 S C -0.546 174.089 174.600 0.058 0.000 1.115 187 S CA -0.788 57.456 58.200 0.072 0.000 0.889 187 S CB 2.239 65.448 63.200 0.015 0.000 1.116 187 S HN 1.130 nan 8.310 nan 0.000 0.486 188 I N 1.585 122.196 120.570 0.068 0.000 2.433 188 I HA 0.466 4.636 4.170 0.000 0.000 0.292 188 I C -0.692 175.499 176.117 0.123 0.000 1.001 188 I CA -0.411 60.929 61.300 0.066 0.000 1.119 188 I CB 2.285 40.334 38.000 0.082 0.000 1.289 188 I HN 0.695 nan 8.210 nan 0.000 0.438 189 T N 5.223 119.851 114.554 0.124 0.000 2.848 189 T HA 0.614 4.964 4.350 0.000 0.000 0.285 189 T C -0.548 174.338 174.700 0.309 0.000 0.995 189 T CA -0.585 61.660 62.100 0.242 0.000 0.970 189 T CB 2.206 71.224 68.868 0.249 0.000 0.976 189 T HN 0.178 nan 8.240 nan 0.000 0.441 190 V N 3.541 123.702 119.914 0.412 0.000 2.709 190 V HA 0.831 4.951 4.120 0.000 0.000 0.308 190 V C -1.192 175.154 176.094 0.420 0.000 1.062 190 V CA -0.973 61.476 62.300 0.248 0.000 0.901 190 V CB 1.666 33.552 31.823 0.105 0.000 1.003 190 V HN 1.045 nan 8.190 nan 0.000 0.425 191 W N 3.258 124.610 121.300 0.085 0.000 3.042 191 W HA 0.822 5.482 4.660 -0.000 0.000 0.342 191 W C -1.447 175.115 176.519 0.072 0.000 1.240 191 W CA -1.052 56.344 57.345 0.084 0.000 1.166 191 W CB 1.350 30.870 29.460 0.100 0.000 1.469 191 W HN 0.324 nan 8.180 nan 0.000 0.579 192 K N 1.528 122.066 120.400 0.230 0.000 2.259 192 K HA 0.720 5.040 4.320 0.000 0.000 0.252 192 K C -1.343 175.355 176.600 0.165 0.000 0.936 192 K CA -0.664 55.676 56.287 0.090 0.000 0.810 192 K CB 2.123 34.662 32.500 0.065 0.000 1.143 192 K HN 0.588 nan 8.250 nan 0.000 0.427 193 C N 2.347 121.710 119.300 0.105 0.000 2.455 193 C HA 0.391 4.851 4.460 0.000 0.000 0.320 193 C C -2.094 172.959 174.990 0.106 0.000 1.226 193 C CA -1.530 57.572 59.018 0.140 0.000 1.569 193 C CB 1.537 29.372 27.740 0.159 0.000 2.200 193 C HN 0.634 nan 8.230 nan 0.000 0.491 194 P HA 0.097 nan 4.420 nan 0.000 0.218 194 P C -0.294 177.059 177.300 0.089 0.000 1.793 194 P CA 0.262 63.413 63.100 0.084 0.000 0.941 194 P CB -0.243 31.495 31.700 0.063 0.000 1.919 195 V N 2.496 122.490 119.914 0.133 0.000 2.479 195 V HA 0.074 4.194 4.120 0.000 0.000 0.281 195 V C 0.960 177.160 176.094 0.178 0.000 1.031 195 V CA 0.381 62.751 62.300 0.116 0.000 1.038 195 V CB 0.090 32.042 31.823 0.216 0.000 0.981 195 V HN 0.235 nan 8.190 nan 0.000 0.478 196 K N 4.090 124.456 120.400 -0.057 0.000 2.281 196 K HA 0.590 4.910 4.320 0.000 0.000 0.242 196 K C -1.010 175.311 176.600 -0.464 0.000 0.971 196 K CA -1.142 55.080 56.287 -0.109 0.000 0.834 196 K CB 2.799 35.286 32.500 -0.022 0.000 1.181 196 K HN 0.422 nan 8.250 nan 0.000 0.435 197 L N 1.407 122.323 121.223 -0.511 0.000 2.259 197 L HA 0.245 4.585 4.340 0.000 0.000 0.288 197 L C 0.149 176.906 176.870 -0.190 0.000 1.051 197 L CA 0.459 55.001 54.840 -0.498 0.000 0.824 197 L CB 0.908 42.695 42.059 -0.453 0.000 1.206 197 L HN 0.660 nan 8.230 nan 0.000 0.429 198 S N 2.504 118.115 115.700 -0.150 0.000 2.816 198 S HA 0.828 5.298 4.470 0.000 0.000 0.253 198 S C -0.164 174.439 174.600 0.005 0.000 1.055 198 S CA 0.229 58.397 58.200 -0.054 0.000 1.032 198 S CB 1.019 64.179 63.200 -0.067 0.000 1.270 198 S HN 0.800 nan 8.310 nan 0.000 0.587 199 T N -1.333 113.215 114.554 -0.009 0.000 2.883 199 T HA 0.718 5.068 4.350 0.000 0.000 0.301 199 T C -1.328 173.359 174.700 -0.021 0.000 1.158 199 T CA -0.672 61.421 62.100 -0.012 0.000 1.007 199 T CB 1.143 69.989 68.868 -0.036 0.000 1.186 199 T HN 0.607 nan 8.240 nan 0.000 0.499 200 V N 1.190 121.092 119.914 -0.020 0.000 2.709 200 V HA 0.695 4.815 4.120 0.000 0.000 0.308 200 V C -1.255 174.809 176.094 -0.049 0.000 1.062 200 V CA -0.648 61.663 62.300 0.018 0.000 0.901 200 V CB 1.821 33.709 31.823 0.108 0.000 1.003 200 V HN 1.191 nan 8.190 nan 0.000 0.425 201 Q N 6.076 125.859 119.800 -0.029 0.000 2.333 201 Q HA 0.693 5.033 4.340 0.000 0.000 0.268 201 Q C -1.804 174.205 176.000 0.014 0.000 1.007 201 Q CA -0.601 55.133 55.803 -0.116 0.000 0.810 201 Q CB 1.751 30.445 28.738 -0.074 0.000 1.264 201 Q HN 0.796 nan 8.270 nan 0.000 0.452 202 F N 1.649 121.584 119.950 -0.025 0.000 2.654 202 F HA 0.760 5.287 4.527 0.000 0.000 0.308 202 F C -3.063 172.726 175.800 -0.018 0.000 1.108 202 F CA -2.720 55.267 58.000 -0.021 0.000 0.957 202 F CB 1.024 40.011 39.000 -0.021 0.000 1.309 202 F HN 0.312 nan 8.300 nan 0.000 0.446 203 P HA 0.475 nan 4.420 nan 0.000 0.288 203 P C -1.180 176.262 177.300 0.236 0.000 1.267 203 P CA -0.433 62.767 63.100 0.167 0.000 0.815 203 P CB 2.191 33.947 31.700 0.094 0.000 0.989 204 V N -0.692 119.318 119.914 0.160 0.000 2.604 204 V HA 0.772 4.892 4.120 0.000 0.000 0.305 204 V C 0.269 176.406 176.094 0.071 0.000 1.043 204 V CA -1.274 61.111 62.300 0.140 0.000 0.888 204 V CB 1.451 33.372 31.823 0.163 0.000 0.995 204 V HN 0.580 nan 8.190 nan 0.000 0.429 205 A N 3.453 126.305 122.820 0.053 0.000 3.091 205 A HA 0.593 4.913 4.320 0.000 0.000 0.264 205 A C 0.826 178.427 177.584 0.028 0.000 1.673 205 A CA 0.259 52.315 52.037 0.033 0.000 1.362 205 A CB -1.348 17.667 19.000 0.024 0.000 1.137 205 A HN 1.235 nan 8.150 nan 0.000 0.617 206 T N -1.711 112.859 114.554 0.028 0.000 2.852 206 T HA 0.556 4.906 4.350 0.000 0.000 0.281 206 T C -0.582 174.128 174.700 0.016 0.000 0.993 206 T CA -0.549 61.565 62.100 0.022 0.000 0.933 206 T CB 1.233 70.115 68.868 0.022 0.000 1.187 206 T HN 0.320 nan 8.240 nan 0.000 0.559 207 D N 1.007 121.414 120.400 0.012 0.000 2.542 207 D HA 0.516 5.156 4.640 0.000 0.000 0.252 207 D C -2.362 173.942 176.300 0.007 0.000 1.222 207 D CA -1.430 52.575 54.000 0.009 0.000 0.895 207 D CB 0.695 41.500 40.800 0.008 0.000 1.207 207 D HN 0.386 nan 8.370 nan 0.000 0.558 208 P HA 0.473 nan 4.420 nan 0.000 0.273 208 P C -0.817 176.487 177.300 0.007 0.000 1.250 208 P CA -0.776 62.328 63.100 0.005 0.000 0.793 208 P CB 0.557 32.259 31.700 0.002 0.000 1.011 209 A N 0.851 123.676 122.820 0.008 0.000 2.445 209 A HA 0.547 4.867 4.320 0.000 0.000 0.242 209 A C 0.479 178.067 177.584 0.007 0.000 1.075 209 A CA 0.304 52.349 52.037 0.012 0.000 0.777 209 A CB -0.455 18.553 19.000 0.013 0.000 1.013 209 A HN 0.713 nan 8.150 nan 0.000 0.493 210 T N -1.252 113.308 114.554 0.010 0.000 2.812 210 T HA 0.673 5.023 4.350 0.000 0.000 0.294 210 T C -0.292 174.401 174.700 -0.013 0.000 1.159 210 T CA -0.588 61.509 62.100 -0.006 0.000 1.008 210 T CB 1.474 70.335 68.868 -0.012 0.000 1.289 210 T HN 0.592 nan 8.240 nan 0.000 0.514 211 S N 0.370 116.041 115.700 -0.047 0.000 2.475 211 S HA 0.706 5.176 4.470 0.000 0.000 0.298 211 S C -0.342 174.148 174.600 -0.184 0.000 1.119 211 S CA -0.550 57.594 58.200 -0.093 0.000 1.085 211 S CB 1.013 64.162 63.200 -0.086 0.000 1.028 211 S HN 0.738 nan 8.310 nan 0.000 0.489 212 S N 2.352 117.834 115.700 -0.362 0.000 2.608 212 S HA 0.709 5.179 4.470 0.000 0.000 0.291 212 S C -1.144 173.094 174.600 -0.605 0.000 1.146 212 S CA -0.537 57.335 58.200 -0.546 0.000 1.043 212 S CB 1.048 63.715 63.200 -0.888 0.000 1.037 212 S HN 0.576 nan 8.310 nan 0.000 0.520 213 L N 4.462 125.431 121.223 -0.423 0.000 2.441 213 L HA 0.720 5.060 4.340 0.000 0.000 0.270 213 L C -0.988 175.714 176.870 -0.281 0.000 0.973 213 L CA -0.439 54.209 54.840 -0.319 0.000 0.842 213 L CB 1.329 43.261 42.059 -0.211 0.000 1.239 213 L HN 0.474 nan 8.230 nan 0.000 0.406 214 V N 0.486 120.260 119.914 -0.233 0.000 3.102 214 V HA 0.630 4.750 4.120 0.000 0.000 0.312 214 V C -0.260 175.773 176.094 -0.102 0.000 1.135 214 V CA -0.874 61.323 62.300 -0.172 0.000 1.022 214 V CB 1.713 33.508 31.823 -0.047 0.000 1.056 214 V HN 0.685 nan 8.190 nan 0.000 0.436 215 H N 1.130 120.182 119.070 -0.031 0.000 2.928 215 H HA 0.490 5.046 4.556 0.000 0.000 0.338 215 H C 0.071 175.358 175.328 -0.069 0.000 1.047 215 H CA 1.083 57.100 56.048 -0.051 0.000 1.435 215 H CB 1.264 30.999 29.762 -0.045 0.000 1.428 215 H HN 0.948 nan 8.280 nan 0.000 0.590 216 T N 3.839 118.411 114.554 0.030 0.000 2.952 216 T HA 0.227 4.577 4.350 0.000 0.000 0.305 216 T C -0.849 173.739 174.700 -0.187 0.000 1.064 216 T CA -0.841 61.219 62.100 -0.067 0.000 1.008 216 T CB 0.741 69.585 68.868 -0.040 0.000 1.078 216 T HN 0.155 nan 8.240 nan 0.000 0.459 217 L N 5.848 126.902 121.223 -0.282 0.000 2.325 217 L HA 0.411 4.751 4.340 0.000 0.000 0.284 217 L C 0.334 177.017 176.870 -0.312 0.000 1.089 217 L CA -0.133 54.453 54.840 -0.424 0.000 0.836 217 L CB 0.355 42.093 42.059 -0.536 0.000 1.184 217 L HN 0.572 nan 8.230 nan 0.000 0.444 218 V N 1.244 121.001 119.914 -0.262 0.000 2.567 218 V HA 0.912 5.032 4.120 0.000 0.000 0.289 218 V C 0.929 176.931 176.094 -0.153 0.000 1.049 218 V CA 0.115 62.310 62.300 -0.175 0.000 0.969 218 V CB 0.978 32.730 31.823 -0.118 0.000 0.995 218 V HN 0.961 nan 8.190 nan 0.000 0.471 219 G N 2.782 111.513 108.800 -0.115 0.000 2.176 219 G HA2 -0.202 3.758 3.960 0.000 0.000 0.232 219 G HA3 -0.202 3.758 3.960 0.000 0.000 0.232 219 G C 0.324 175.190 174.900 -0.056 0.000 0.986 219 G CA 0.172 45.235 45.100 -0.062 0.000 0.643 219 G HN 0.841 nan 8.290 nan 0.000 0.522 220 L N 1.763 122.894 121.223 -0.154 0.000 2.353 220 L HA 0.082 4.422 4.340 0.000 0.000 0.220 220 L C 2.154 178.980 176.870 -0.073 0.000 1.133 220 L CA 2.004 56.729 54.840 -0.191 0.000 0.798 220 L CB -0.709 41.002 42.059 -0.581 0.000 0.922 220 L HN 0.351 nan 8.230 nan 0.000 0.445 221 D N -0.642 119.718 120.400 -0.067 0.000 2.309 221 D HA -0.128 4.512 4.640 0.000 0.000 0.212 221 D C 1.923 178.280 176.300 0.095 0.000 0.968 221 D CA 1.225 55.227 54.000 0.003 0.000 0.882 221 D CB 0.139 40.921 40.800 -0.029 0.000 0.918 221 D HN 0.443 nan 8.370 nan 0.000 0.503 222 G N 0.526 109.407 108.800 0.135 0.000 2.598 222 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 222 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 222 G C 1.649 176.820 174.900 0.453 0.000 1.131 222 G CA 0.034 45.273 45.100 0.231 0.000 0.785 222 G HN 0.205 nan 8.290 nan 0.000 0.539 223 V N 0.843 121.030 119.914 0.455 0.000 3.461 223 V HA 0.107 4.227 4.120 0.000 0.000 0.267 223 V C 2.073 178.578 176.094 0.684 0.000 1.186 223 V CA 0.599 63.293 62.300 0.657 0.000 1.154 223 V CB -0.165 32.001 31.823 0.572 0.000 0.802 223 V HN 0.379 nan 8.190 nan 0.000 0.474 224 L N 0.231 121.665 121.223 0.352 0.000 2.627 224 L HA 0.511 4.851 4.340 0.000 0.000 0.232 224 L C 0.623 177.094 176.870 -0.665 0.000 1.150 224 L CA 0.289 55.157 54.840 0.045 0.000 0.917 224 L CB -0.362 41.698 42.059 0.002 0.000 1.104 224 L HN 0.355 nan 8.230 nan 0.000 0.445 225 A N -0.644 121.948 122.820 -0.381 0.000 2.604 225 A HA 0.555 4.875 4.320 0.000 0.000 0.295 225 A C -0.887 176.403 177.584 -0.489 0.000 1.067 225 A CA -0.424 51.231 52.037 -0.636 0.000 0.683 225 A CB 1.387 20.127 19.000 -0.434 0.000 1.281 225 A HN -0.207 nan 8.150 nan 0.000 0.407 226 V N 1.964 121.562 119.914 -0.526 0.000 2.479 226 V HA 0.403 4.523 4.120 0.000 0.000 0.281 226 V C 1.389 176.894 176.094 -0.981 0.000 1.031 226 V CA 0.808 62.388 62.300 -1.200 0.000 1.038 226 V CB 0.755 32.280 31.823 -0.495 0.000 0.981 226 V HN 1.214 nan 8.190 nan 0.000 0.478 227 G N 6.468 114.409 108.800 -1.430 0.000 2.491 227 G HA2 0.217 4.177 3.960 0.000 0.000 0.238 227 G HA3 0.217 4.177 3.960 0.000 0.000 0.238 227 G C -1.453 173.307 174.900 -0.235 0.000 1.277 227 G CA -0.711 44.056 45.100 -0.554 0.000 0.851 227 G HN 0.643 nan 8.290 nan 0.000 0.573 228 P HA -0.055 nan 4.420 nan 0.000 0.218 228 P C 0.242 177.537 177.300 -0.007 0.000 1.148 228 P CA 0.970 64.033 63.100 -0.060 0.000 0.822 228 P CB 0.294 31.970 31.700 -0.040 0.000 0.784 229 D N 0.572 120.994 120.400 0.036 0.000 2.428 229 D HA 0.205 4.845 4.640 0.000 0.000 0.221 229 D C 0.126 176.512 176.300 0.143 0.000 1.123 229 D CA 0.071 54.118 54.000 0.079 0.000 0.869 229 D CB -0.125 40.728 40.800 0.088 0.000 1.032 229 D HN 0.326 nan 8.370 nan 0.000 0.506 230 N N 0.086 118.869 118.700 0.138 0.000 2.825 230 N HA 0.470 5.210 4.740 0.000 0.000 0.253 230 N C -1.696 173.947 175.510 0.222 0.000 1.426 230 N CA -0.978 52.207 53.050 0.224 0.000 0.851 230 N CB 1.222 39.833 38.487 0.206 0.000 1.470 230 N HN 0.119 nan 8.380 nan 0.000 0.517 231 F N 0.107 120.122 119.950 0.108 0.000 2.469 231 F HA 0.798 5.325 4.527 -0.000 0.000 0.332 231 F C -0.764 175.078 175.800 0.069 0.000 1.103 231 F CA -0.286 57.752 58.000 0.064 0.000 0.979 231 F CB 1.881 40.907 39.000 0.043 0.000 1.137 231 F HN 0.582 nan 8.300 nan 0.000 0.463 232 S N 4.019 119.309 115.700 -0.684 0.000 2.566 232 S HA 0.579 5.049 4.470 0.000 0.000 0.273 232 S C -1.571 172.625 174.600 -0.673 0.000 1.157 232 S CA -0.400 57.531 58.200 -0.448 0.000 0.938 232 S CB 1.339 64.439 63.200 -0.166 0.000 1.087 232 S HN 0.877 nan 8.310 nan 0.000 0.474 233 E N 1.422 121.335 120.200 -0.478 0.000 2.422 233 E HA 0.460 4.810 4.350 0.000 0.000 0.280 233 E C -1.034 175.512 176.600 -0.091 0.000 1.091 233 E CA -0.534 55.674 56.400 -0.320 0.000 0.849 233 E CB 1.431 30.846 29.700 -0.475 0.000 1.353 233 E HN 0.424 nan 8.360 nan 0.000 0.449 234 S N 1.538 117.220 115.700 -0.030 0.000 2.558 234 S HA 0.011 4.481 4.470 0.000 0.000 0.293 234 S C 0.953 175.566 174.600 0.021 0.000 1.292 234 S CA 0.303 58.534 58.200 0.052 0.000 1.063 234 S CB -0.159 63.086 63.200 0.075 0.000 0.831 234 S HN 0.544 nan 8.310 nan 0.000 0.499 235 F N 5.414 125.333 119.950 -0.051 0.000 2.154 235 F HA -0.147 4.380 4.527 0.000 0.000 0.301 235 F C 1.642 177.286 175.800 -0.261 0.000 1.087 235 F CA 1.778 59.706 58.000 -0.121 0.000 1.274 235 F CB -0.354 38.612 39.000 -0.056 0.000 1.009 235 F HN 0.698 nan 8.300 nan 0.000 0.485 236 I N 0.842 121.080 120.570 -0.552 0.000 2.700 236 I HA -0.241 3.929 4.170 0.000 0.000 0.261 236 I C 1.939 177.761 176.117 -0.492 0.000 1.219 236 I CA 1.461 62.272 61.300 -0.815 0.000 1.463 236 I CB -0.658 36.488 38.000 -1.423 0.000 1.092 236 I HN 0.101 nan 8.210 nan 0.000 0.452 237 K N 0.497 120.699 120.400 -0.330 0.000 2.459 237 K HA 0.236 4.556 4.320 0.000 0.000 0.193 237 K C 1.154 177.641 176.600 -0.188 0.000 1.030 237 K CA 0.531 56.709 56.287 -0.182 0.000 1.026 237 K CB -0.257 32.208 32.500 -0.058 0.000 0.809 237 K HN 0.482 nan 8.250 nan 0.000 0.504 238 G N 1.042 109.643 108.800 -0.332 0.000 2.697 238 G HA2 -0.269 3.691 3.960 0.000 0.000 0.240 238 G HA3 -0.269 3.691 3.960 0.000 0.000 0.240 238 G C -0.753 174.012 174.900 -0.225 0.000 1.346 238 G CA -0.279 44.609 45.100 -0.352 0.000 0.887 238 G HN 0.233 nan 8.290 nan 0.000 0.569 239 V N -0.866 118.860 119.914 -0.314 0.000 3.236 239 V HA 0.737 4.857 4.120 0.000 0.000 0.287 239 V C -1.793 174.143 176.094 -0.264 0.000 1.491 239 V CA -0.036 62.055 62.300 -0.348 0.000 1.037 239 V CB 2.015 33.602 31.823 -0.394 0.000 1.160 239 V HN 2.040 nan 8.190 nan 0.000 0.453 240 F N 3.997 123.721 119.950 -0.376 0.000 2.574 240 F HA 0.874 5.401 4.527 0.000 0.000 0.313 240 F C -0.565 175.112 175.800 -0.204 0.000 1.130 240 F CA 0.414 58.290 58.000 -0.207 0.000 0.936 240 F CB 2.089 41.020 39.000 -0.116 0.000 1.219 240 F HN 0.700 nan 8.300 nan 0.000 0.445 241 S N 4.535 119.670 115.700 -0.943 0.000 2.570 241 S HA 0.707 5.177 4.470 0.000 0.000 0.270 241 S C -2.062 172.180 174.600 -0.596 0.000 1.149 241 S CA -0.621 57.226 58.200 -0.588 0.000 0.837 241 S CB 1.724 64.714 63.200 -0.351 0.000 1.124 241 S HN 0.876 nan 8.310 nan 0.000 0.465 242 Q N 1.270 120.895 119.800 -0.291 0.000 2.456 242 Q HA 0.682 5.022 4.340 0.000 0.000 0.283 242 Q C -1.003 174.960 176.000 -0.062 0.000 1.084 242 Q CA -0.732 54.971 55.803 -0.167 0.000 0.801 242 Q CB 1.445 30.136 28.738 -0.077 0.000 1.434 242 Q HN 0.493 nan 8.270 nan 0.000 0.419 243 S N -0.296 115.380 115.700 -0.041 0.000 2.718 243 S HA 0.953 5.423 4.470 0.000 0.000 0.300 243 S C -1.089 173.516 174.600 0.008 0.000 1.117 243 S CA 0.222 58.410 58.200 -0.019 0.000 1.002 243 S CB 1.221 64.397 63.200 -0.040 0.000 1.092 243 S HN 0.940 nan 8.310 nan 0.000 0.542 244 A N 0.463 123.302 122.820 0.030 0.000 2.532 244 A HA 0.619 4.939 4.320 0.000 0.000 0.290 244 A C -0.294 177.358 177.584 0.114 0.000 1.143 244 A CA -0.623 51.468 52.037 0.090 0.000 0.728 244 A CB 0.515 19.532 19.000 0.028 0.000 1.317 244 A HN 1.069 nan 8.150 nan 0.000 0.414 245 C N 1.485 120.918 119.300 0.222 0.000 2.590 245 C HA 0.252 4.712 4.460 0.000 0.000 0.411 245 C C 1.141 176.110 174.990 -0.034 0.000 1.420 245 C CA 0.433 59.454 59.018 0.005 0.000 1.643 245 C CB -1.164 26.381 27.740 -0.324 0.000 2.528 245 C HN 0.856 nan 8.230 nan 0.000 0.606 246 N N 2.975 121.641 118.700 -0.058 0.000 2.295 246 N HA 0.198 4.938 4.740 0.000 0.000 0.221 246 N C -0.293 175.187 175.510 -0.049 0.000 1.129 246 N CA 0.057 53.088 53.050 -0.031 0.000 0.836 246 N CB 0.002 38.488 38.487 -0.001 0.000 1.040 246 N HN 0.708 nan 8.380 nan 0.000 0.494 247 E N 0.156 120.290 120.200 -0.110 0.000 2.320 247 E HA 0.312 4.662 4.350 0.000 0.000 0.264 247 E C -2.022 174.503 176.600 -0.126 0.000 0.923 247 E CA -1.838 54.497 56.400 -0.108 0.000 0.796 247 E CB 1.868 31.489 29.700 -0.132 0.000 1.262 247 E HN -0.007 nan 8.360 nan 0.000 0.428 248 P HA 0.012 nan 4.420 nan 0.000 0.249 248 P C -0.550 176.707 177.300 -0.072 0.000 1.241 248 P CA 0.695 63.767 63.100 -0.048 0.000 0.781 248 P CB 0.435 32.128 31.700 -0.011 0.000 1.088 249 D N -1.034 119.267 120.400 -0.166 0.000 2.710 249 D HA 0.094 4.734 4.640 0.000 0.000 0.276 249 D C -1.349 174.778 176.300 -0.289 0.000 1.267 249 D CA -0.762 53.157 54.000 -0.136 0.000 0.772 249 D CB -0.104 40.693 40.800 -0.005 0.000 1.299 249 D HN -0.238 nan 8.370 nan 0.000 0.421 250 F N 0.651 120.529 119.950 -0.120 0.000 2.425 250 F HA 0.323 4.850 4.527 0.000 0.000 0.354 250 F C 0.928 176.557 175.800 -0.285 0.000 1.162 250 F CA -0.657 57.224 58.000 -0.197 0.000 1.250 250 F CB 0.477 39.329 39.000 -0.246 0.000 1.579 250 F HN 0.223 nan 8.300 nan 0.000 0.589 251 E N 1.591 121.712 120.200 -0.132 0.000 2.373 251 E HA 0.326 4.676 4.350 0.000 0.000 0.263 251 E C -0.881 175.561 176.600 -0.264 0.000 1.073 251 E CA -0.238 56.077 56.400 -0.141 0.000 0.894 251 E CB 0.674 30.330 29.700 -0.074 0.000 1.008 251 E HN 0.258 nan 8.360 nan 0.000 0.420 252 F N 2.612 122.437 119.950 -0.207 0.000 2.389 252 F HA 0.315 4.842 4.527 -0.000 0.000 0.337 252 F C 0.806 176.426 175.800 -0.300 0.000 1.112 252 F CA -0.011 57.812 58.000 -0.296 0.000 1.192 252 F CB 0.929 39.747 39.000 -0.303 0.000 1.185 252 F HN 0.398 nan 8.300 nan 0.000 0.552 253 N N 1.651 120.169 118.700 -0.304 0.000 2.328 253 N HA 0.267 5.007 4.740 0.000 0.000 0.299 253 N C -1.679 173.719 175.510 -0.187 0.000 1.179 253 N CA -0.975 51.908 53.050 -0.280 0.000 0.793 253 N CB 1.708 39.966 38.487 -0.382 0.000 1.366 253 N HN 0.447 nan 8.380 nan 0.000 0.493 254 D N 0.846 121.272 120.400 0.043 0.000 2.283 254 D HA 0.276 4.916 4.640 0.000 0.000 0.248 254 D C 0.497 177.002 176.300 0.342 0.000 1.072 254 D CA -0.227 53.873 54.000 0.167 0.000 0.929 254 D CB 1.442 42.319 40.800 0.129 0.000 1.182 254 D HN 0.247 nan 8.370 nan 0.000 0.433 255 I N 1.083 121.861 120.570 0.348 0.000 2.634 255 I HA 0.043 4.213 4.170 0.000 0.000 0.284 255 I C 0.448 176.701 176.117 0.227 0.000 1.124 255 I CA -0.098 61.402 61.300 0.333 0.000 1.417 255 I CB 0.248 38.415 38.000 0.279 0.000 1.396 255 I HN 0.136 nan 8.210 nan 0.000 0.571 256 L N 5.823 127.157 121.223 0.186 0.000 2.296 256 L HA 0.331 4.671 4.340 0.000 0.000 0.286 256 L C 0.305 177.254 176.870 0.132 0.000 1.023 256 L CA -0.727 54.207 54.840 0.156 0.000 0.812 256 L CB 1.204 43.338 42.059 0.125 0.000 1.223 256 L HN 0.462 nan 8.230 nan 0.000 0.421 257 E N 1.851 122.134 120.200 0.138 0.000 2.301 257 E HA 0.284 4.634 4.350 0.000 0.000 0.275 257 E C 0.943 177.620 176.600 0.128 0.000 1.030 257 E CA 0.367 56.840 56.400 0.121 0.000 0.852 257 E CB 1.677 31.440 29.700 0.105 0.000 1.060 257 E HN 0.807 nan 8.360 nan 0.000 0.401 258 G N 2.586 111.456 108.800 0.117 0.000 2.189 258 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 258 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 258 G C 0.362 175.337 174.900 0.125 0.000 0.975 258 G CA 0.211 45.379 45.100 0.114 0.000 0.644 258 G HN 0.494 nan 8.290 nan 0.000 0.537 259 I N 0.789 121.440 120.570 0.136 0.000 2.379 259 I HA 0.209 4.379 4.170 0.000 0.000 0.290 259 I C 1.133 177.331 176.117 0.135 0.000 1.063 259 I CA -0.251 61.131 61.300 0.136 0.000 1.351 259 I CB 1.196 39.266 38.000 0.117 0.000 1.410 259 I HN 0.008 nan 8.210 nan 0.000 0.505 260 Q N 3.817 123.692 119.800 0.125 0.000 2.353 260 Q HA 0.161 4.501 4.340 0.000 0.000 0.240 260 Q C 0.306 176.388 176.000 0.137 0.000 0.868 260 Q CA 0.480 56.359 55.803 0.127 0.000 0.944 260 Q CB 1.316 30.115 28.738 0.101 0.000 1.104 260 Q HN 0.837 nan 8.270 nan 0.000 0.531 261 T N -2.060 112.564 114.554 0.117 0.000 2.932 261 T HA 0.712 5.062 4.350 0.000 0.000 0.318 261 T C -0.850 173.894 174.700 0.074 0.000 1.265 261 T CA -0.696 61.467 62.100 0.106 0.000 1.036 261 T CB 1.320 70.246 68.868 0.097 0.000 1.209 261 T HN -0.014 nan 8.240 nan 0.000 0.484 262 L N 2.842 124.090 121.223 0.042 0.000 2.446 262 L HA 0.503 4.843 4.340 0.000 0.000 0.268 262 L C -2.454 174.419 176.870 0.005 0.000 0.975 262 L CA -2.271 52.570 54.840 0.001 0.000 0.848 262 L CB 2.746 44.757 42.059 -0.080 0.000 1.225 262 L HN 0.507 nan 8.230 nan 0.000 0.410 263 P HA 0.209 nan 4.420 nan 0.000 0.272 263 P C -2.682 174.652 177.300 0.058 0.000 1.223 263 P CA -1.377 61.744 63.100 0.034 0.000 0.784 263 P CB 0.203 31.919 31.700 0.027 0.000 0.923 264 P HA 0.053 nan 4.420 nan 0.000 0.270 264 P C -0.196 177.146 177.300 0.071 0.000 1.223 264 P CA 0.083 63.231 63.100 0.080 0.000 0.785 264 P CB 0.087 31.839 31.700 0.087 0.000 0.923 265 A N 2.272 125.132 122.820 0.067 0.000 2.540 265 A HA 0.064 4.384 4.320 0.000 0.000 0.239 265 A C 0.687 178.306 177.584 0.058 0.000 1.061 265 A CA 0.478 52.550 52.037 0.057 0.000 0.758 265 A CB -1.394 17.638 19.000 0.053 0.000 0.991 265 A HN 0.813 nan 8.150 nan 0.000 0.502 266 N N -1.072 117.658 118.700 0.050 0.000 2.925 266 N HA -0.146 4.594 4.740 0.000 0.000 0.244 266 N C -0.685 174.864 175.510 0.065 0.000 1.000 266 N CA 0.506 53.587 53.050 0.051 0.000 0.895 266 N CB -1.302 37.219 38.487 0.057 0.000 1.119 266 N HN 0.434 nan 8.380 nan 0.000 0.569 267 V N 1.142 121.094 119.914 0.062 0.000 2.656 267 V HA 0.519 4.639 4.120 0.000 0.000 0.307 267 V C 0.341 176.434 176.094 -0.003 0.000 1.051 267 V CA -0.663 61.673 62.300 0.061 0.000 0.893 267 V CB 1.889 33.796 31.823 0.140 0.000 0.999 267 V HN 0.270 nan 8.190 nan 0.000 0.426 268 S N 4.422 120.077 115.700 -0.076 0.000 2.562 268 S HA 0.644 5.114 4.470 0.000 0.000 0.275 268 S C -0.447 174.112 174.600 -0.068 0.000 1.281 268 S CA -0.572 57.585 58.200 -0.072 0.000 1.045 268 S CB 1.387 64.523 63.200 -0.106 0.000 0.962 268 S HN 0.664 nan 8.310 nan 0.000 0.503 269 L N 3.255 124.457 121.223 -0.035 0.000 2.514 269 L HA 0.464 4.804 4.340 0.000 0.000 0.280 269 L C 1.329 178.165 176.870 -0.057 0.000 1.223 269 L CA 2.286 57.107 54.840 -0.030 0.000 0.864 269 L CB -0.238 41.818 42.059 -0.005 0.000 1.118 269 L HN 1.222 nan 8.230 nan 0.000 0.494 270 G N 1.824 110.586 108.800 -0.064 0.000 2.345 270 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 270 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 270 G C 0.848 175.680 174.900 -0.113 0.000 1.058 270 G CA 0.637 45.691 45.100 -0.076 0.000 0.632 270 G HN 1.119 nan 8.290 nan 0.000 0.508 271 S N 0.567 116.160 115.700 -0.178 0.000 2.558 271 S HA 0.177 4.647 4.470 0.000 0.000 0.217 271 S C 2.050 176.588 174.600 -0.103 0.000 0.975 271 S CA 1.860 59.884 58.200 -0.294 0.000 0.912 271 S CB -0.000 62.745 63.200 -0.758 0.000 0.776 271 S HN 1.434 nan 8.310 nan 0.000 0.526 272 T N -2.815 111.710 114.554 -0.049 0.000 3.040 272 T HA 0.494 4.844 4.350 0.000 0.000 0.252 272 T C 1.827 176.508 174.700 -0.032 0.000 1.064 272 T CA 0.833 62.936 62.100 0.004 0.000 1.110 272 T CB -0.318 68.543 68.868 -0.012 0.000 0.921 272 T HN 0.953 nan 8.240 nan 0.000 0.480 273 G N 1.157 109.925 108.800 -0.054 0.000 2.241 273 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 273 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 273 G C 0.035 174.870 174.900 -0.108 0.000 0.998 273 G CA 0.063 45.123 45.100 -0.068 0.000 0.621 273 G HN 0.685 nan 8.290 nan 0.000 0.519 274 Q N 1.092 120.811 119.800 -0.134 0.000 2.330 274 Q HA 0.288 4.628 4.340 0.000 0.000 0.279 274 Q C -1.184 174.691 176.000 -0.207 0.000 1.024 274 Q CA -0.638 55.030 55.803 -0.224 0.000 0.900 274 Q CB 1.341 29.938 28.738 -0.236 0.000 1.221 274 Q HN 0.333 nan 8.270 nan 0.000 0.396 275 P HA -0.023 nan 4.420 nan 0.000 0.240 275 P C -0.556 176.763 177.300 0.031 0.000 1.190 275 P CA 0.811 63.832 63.100 -0.133 0.000 0.781 275 P CB 0.301 31.944 31.700 -0.096 0.000 0.931 276 F N -3.369 116.607 119.950 0.043 0.000 3.090 276 F HA 0.670 5.197 4.527 -0.000 0.000 0.324 276 F C -1.128 174.717 175.800 0.075 0.000 1.189 276 F CA -1.251 56.797 58.000 0.079 0.000 0.907 276 F CB 0.025 39.122 39.000 0.162 0.000 1.445 276 F HN -0.510 nan 8.300 nan 0.000 0.500 277 T N 2.871 117.740 114.554 0.524 0.000 2.856 277 T HA 0.593 4.943 4.350 0.000 0.000 0.283 277 T C -0.658 174.267 174.700 0.375 0.000 1.008 277 T CA -0.577 61.716 62.100 0.322 0.000 0.997 277 T CB 1.377 70.362 68.868 0.195 0.000 0.992 277 T HN 0.440 nan 8.240 nan 0.000 0.454 278 M N 3.369 123.088 119.600 0.198 0.000 2.101 278 M HA 0.392 4.872 4.480 0.000 0.000 0.340 278 M C -0.651 175.762 176.300 0.188 0.000 1.057 278 M CA -0.904 54.467 55.300 0.118 0.000 0.984 278 M CB 0.879 33.347 32.600 -0.220 0.000 1.560 278 M HN 0.569 nan 8.290 nan 0.000 0.435 279 D N 1.570 122.172 120.400 0.337 0.000 2.471 279 D HA 0.301 4.941 4.640 0.000 0.000 0.245 279 D C 0.732 177.252 176.300 0.367 0.000 1.116 279 D CA -0.269 53.898 54.000 0.278 0.000 0.853 279 D CB 1.290 42.203 40.800 0.188 0.000 1.123 279 D HN 0.579 nan 8.370 nan 0.000 0.540 280 S N 2.296 118.197 115.700 0.334 0.000 2.527 280 S HA 0.384 4.854 4.470 0.000 0.000 0.222 280 S C 1.360 175.977 174.600 0.028 0.000 0.985 280 S CA 0.586 58.920 58.200 0.223 0.000 0.921 280 S CB -0.348 63.001 63.200 0.249 0.000 0.772 280 S HN 0.955 nan 8.310 nan 0.000 0.529 281 G N 1.445 110.279 108.800 0.057 0.000 2.481 281 G HA2 0.139 4.099 3.960 0.000 0.000 0.230 281 G HA3 0.139 4.099 3.960 0.000 0.000 0.230 281 G C -0.017 174.889 174.900 0.010 0.000 1.210 281 G CA -0.283 44.824 45.100 0.012 0.000 0.936 281 G HN 1.415 nan 8.290 nan 0.000 0.583 282 A N 0.722 123.535 122.820 -0.012 0.000 2.491 282 A HA 0.543 4.863 4.320 0.000 0.000 0.261 282 A C 1.459 179.050 177.584 0.012 0.000 1.101 282 A CA 1.289 53.327 52.037 0.003 0.000 0.772 282 A CB -0.026 18.971 19.000 -0.005 0.000 1.043 282 A HN 1.522 nan 8.150 nan 0.000 0.501 283 E N 3.252 123.477 120.200 0.042 0.000 2.171 283 E HA -0.209 4.141 4.350 0.000 0.000 0.197 283 E C 1.454 178.106 176.600 0.087 0.000 0.997 283 E CA 1.522 57.965 56.400 0.072 0.000 0.810 283 E CB -0.235 29.513 29.700 0.081 0.000 0.738 283 E HN 0.669 nan 8.360 nan 0.000 0.467 284 A N 0.944 123.801 122.820 0.061 0.000 2.168 284 A HA -0.055 4.265 4.320 0.000 0.000 0.215 284 A C 2.189 179.814 177.584 0.069 0.000 1.152 284 A CA 1.491 53.571 52.037 0.071 0.000 0.716 284 A CB -0.466 18.562 19.000 0.048 0.000 0.794 284 A HN 0.513 nan 8.150 nan 0.000 0.465 285 T N -5.889 108.676 114.554 0.017 0.000 2.954 285 T HA 0.415 4.765 4.350 0.000 0.000 0.252 285 T C 0.583 175.139 174.700 -0.240 0.000 0.983 285 T CA 0.725 62.799 62.100 -0.042 0.000 0.941 285 T CB 0.133 68.958 68.868 -0.071 0.000 1.141 285 T HN 0.400 nan 8.240 nan 0.000 0.500 286 S N -1.219 114.282 115.700 -0.331 0.000 2.757 286 S HA 0.744 5.214 4.470 0.000 0.000 0.285 286 S C -1.385 172.992 174.600 -0.372 0.000 1.196 286 S CA 0.070 57.757 58.200 -0.855 0.000 0.856 286 S CB 1.226 63.993 63.200 -0.721 0.000 1.212 286 S HN 1.306 nan 8.310 nan 0.000 0.516 287 G N -0.120 108.504 108.800 -0.293 0.000 2.361 287 G HA2 0.401 4.361 3.960 0.000 0.000 0.299 287 G HA3 0.401 4.361 3.960 0.000 0.000 0.299 287 G C -1.924 173.112 174.900 0.226 0.000 1.544 287 G CA -0.230 44.935 45.100 0.108 0.000 0.860 287 G HN 1.023 nan 8.290 nan 0.000 0.610 288 V N 2.214 122.278 119.914 0.251 0.000 2.322 288 V HA 0.258 4.378 4.120 0.000 0.000 0.258 288 V C 1.587 177.768 176.094 0.145 0.000 1.074 288 V CA 0.370 62.830 62.300 0.267 0.000 0.909 288 V CB 0.821 32.791 31.823 0.245 0.000 1.090 288 V HN 1.308 nan 8.190 nan 0.000 0.486 289 V N 2.138 122.074 119.914 0.037 0.000 3.623 289 V HA 0.678 4.798 4.120 0.000 0.000 0.271 289 V C 0.763 176.843 176.094 -0.024 0.000 1.248 289 V CA 0.947 63.187 62.300 -0.101 0.000 1.156 289 V CB -0.319 31.180 31.823 -0.539 0.000 0.870 289 V HN 0.835 nan 8.190 nan 0.000 0.453 290 G N -1.877 106.965 108.800 0.069 0.000 2.328 290 G HA2 0.366 4.326 3.960 0.000 0.000 0.295 290 G HA3 0.366 4.326 3.960 0.000 0.000 0.295 290 G C -2.503 172.630 174.900 0.389 0.000 1.413 290 G CA -0.313 44.948 45.100 0.269 0.000 0.817 290 G HN 0.303 nan 8.290 nan 0.000 0.546 291 W N 1.577 123.086 121.300 0.348 0.000 2.728 291 W HA 0.566 5.226 4.660 0.000 0.000 0.324 291 W C 0.185 176.904 176.519 0.333 0.000 1.012 291 W CA -0.380 57.102 57.345 0.228 0.000 1.279 291 W CB 1.427 30.923 29.460 0.060 0.000 1.289 291 W HN 0.962 nan 8.180 nan 0.000 0.418 292 G N 3.210 112.123 108.800 0.190 0.000 2.616 292 G HA2 0.066 4.026 3.960 0.000 0.000 0.268 292 G HA3 0.066 4.026 3.960 0.000 0.000 0.268 292 G C 0.004 174.905 174.900 0.001 0.000 1.213 292 G CA -0.566 44.687 45.100 0.256 0.000 0.926 292 G HN 0.497 nan 8.290 nan 0.000 0.523 293 N N 0.370 119.078 118.700 0.013 0.000 3.188 293 N HA 0.277 5.017 4.740 0.000 0.000 0.279 293 N C -0.654 174.812 175.510 -0.073 0.000 1.213 293 N CA 0.064 53.103 53.050 -0.019 0.000 1.138 293 N CB 0.899 39.361 38.487 -0.042 0.000 1.417 293 N HN 0.209 nan 8.380 nan 0.000 0.526 294 M N 0.265 119.788 119.600 -0.130 0.000 2.484 294 M HA 0.253 4.733 4.480 0.000 0.000 0.289 294 M C -1.201 175.041 176.300 -0.097 0.000 1.206 294 M CA -0.594 54.622 55.300 -0.139 0.000 0.892 294 M CB 2.009 34.428 32.600 -0.302 0.000 1.712 294 M HN -0.034 nan 8.290 nan 0.000 0.462 295 D N 1.192 121.567 120.400 -0.042 0.000 2.362 295 D HA 0.256 4.896 4.640 0.000 0.000 0.242 295 D C -0.456 175.822 176.300 -0.036 0.000 1.132 295 D CA 0.476 54.475 54.000 -0.003 0.000 0.907 295 D CB 0.887 41.699 40.800 0.021 0.000 1.195 295 D HN 0.512 nan 8.370 nan 0.000 0.429 296 T N 1.788 116.346 114.554 0.005 0.000 2.832 296 T HA 0.335 4.685 4.350 0.000 0.000 0.296 296 T C 0.561 175.229 174.700 -0.053 0.000 0.968 296 T CA -0.378 61.706 62.100 -0.026 0.000 1.107 296 T CB 0.275 69.174 68.868 0.052 0.000 0.916 296 T HN 0.133 nan 8.240 nan 0.000 0.517 297 I N 3.439 123.959 120.570 -0.083 0.000 2.352 297 I HA 0.259 4.429 4.170 0.000 0.000 0.290 297 I C -0.144 175.855 176.117 -0.197 0.000 1.036 297 I CA -0.684 60.540 61.300 -0.127 0.000 1.336 297 I CB 0.976 38.906 38.000 -0.116 0.000 1.407 297 I HN 0.227 nan 8.210 nan 0.000 0.497 298 V N 8.060 127.748 119.914 -0.377 0.000 2.370 298 V HA 0.437 4.557 4.120 0.000 0.000 0.283 298 V C 0.079 175.803 176.094 -0.617 0.000 1.023 298 V CA -0.389 61.568 62.300 -0.571 0.000 0.857 298 V CB 1.499 32.660 31.823 -1.103 0.000 0.985 298 V HN 0.476 nan 8.190 nan 0.000 0.443 299 I N 5.322 125.658 120.570 -0.390 0.000 2.433 299 I HA 0.578 4.748 4.170 0.000 0.000 0.292 299 I C 0.014 175.914 176.117 -0.361 0.000 1.001 299 I CA -0.567 60.549 61.300 -0.308 0.000 1.119 299 I CB 1.781 39.662 38.000 -0.198 0.000 1.289 299 I HN 0.505 nan 8.210 nan 0.000 0.438 300 R N 6.200 126.485 120.500 -0.358 0.000 2.337 300 R HA 0.591 4.931 4.340 0.000 0.000 0.319 300 R C -1.744 174.356 176.300 -0.334 0.000 0.954 300 R CA -0.487 55.285 56.100 -0.547 0.000 0.840 300 R CB 1.506 31.439 30.300 -0.611 0.000 1.164 300 R HN 0.476 nan 8.270 nan 0.000 0.472 301 V N 3.539 123.241 119.914 -0.353 0.000 2.364 301 V HA 0.225 4.345 4.120 0.000 0.000 0.272 301 V C 0.009 175.926 176.094 -0.294 0.000 1.036 301 V CA -0.356 61.720 62.300 -0.373 0.000 0.880 301 V CB 1.534 32.846 31.823 -0.851 0.000 0.991 301 V HN 0.717 nan 8.190 nan 0.000 0.460 302 S N 4.395 119.969 115.700 -0.211 0.000 2.423 302 S HA 0.631 5.101 4.470 0.000 0.000 0.317 302 S C 0.271 174.781 174.600 -0.149 0.000 1.065 302 S CA -0.385 57.727 58.200 -0.148 0.000 1.111 302 S CB 0.935 64.078 63.200 -0.095 0.000 0.968 302 S HN 0.941 nan 8.310 nan 0.000 0.474 303 A N 6.173 128.914 122.820 -0.132 0.000 2.249 303 A HA 0.699 5.019 4.320 0.000 0.000 0.314 303 A C -2.705 174.836 177.584 -0.071 0.000 1.290 303 A CA -1.775 50.185 52.037 -0.128 0.000 0.893 303 A CB 0.325 19.261 19.000 -0.107 0.000 1.165 303 A HN 0.408 nan 8.150 nan 0.000 0.530 304 P HA 0.237 nan 4.420 nan 0.000 0.274 304 P C -0.095 177.181 177.300 -0.040 0.000 1.256 304 P CA -0.387 62.686 63.100 -0.044 0.000 0.795 304 P CB 0.522 32.196 31.700 -0.043 0.000 1.038 305 E N 0.209 120.391 120.200 -0.031 0.000 2.452 305 E HA 0.283 4.633 4.350 0.000 0.000 0.261 305 E C 1.370 177.950 176.600 -0.033 0.000 0.987 305 E CA 1.914 58.298 56.400 -0.027 0.000 0.926 305 E CB -0.603 29.085 29.700 -0.021 0.000 0.934 305 E HN 0.668 nan 8.360 nan 0.000 0.452 306 G N 2.232 111.014 108.800 -0.031 0.000 2.241 306 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 306 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 306 G C 0.414 175.290 174.900 -0.041 0.000 0.998 306 G CA 0.105 45.184 45.100 -0.034 0.000 0.621 306 G HN 0.906 nan 8.290 nan 0.000 0.519 307 A N -0.069 122.722 122.820 -0.049 0.000 2.407 307 A HA 0.637 4.957 4.320 0.000 0.000 0.248 307 A C 0.389 177.953 177.584 -0.032 0.000 1.082 307 A CA 0.598 52.603 52.037 -0.055 0.000 0.785 307 A CB 1.060 20.011 19.000 -0.082 0.000 1.020 307 A HN 1.159 nan 8.150 nan 0.000 0.489 308 V N 4.230 124.142 119.914 -0.003 0.000 2.250 308 V HA 0.186 4.306 4.120 0.000 0.000 0.268 308 V C -0.610 175.518 176.094 0.057 0.000 1.043 308 V CA -0.748 61.568 62.300 0.027 0.000 0.814 308 V CB 0.141 31.991 31.823 0.045 0.000 1.072 308 V HN 0.781 nan 8.190 nan 0.000 0.451 309 N N 3.131 121.814 118.700 -0.027 0.000 2.437 309 N HA 0.622 5.362 4.740 0.000 0.000 0.259 309 N C -0.135 175.482 175.510 0.177 0.000 0.983 309 N CA -0.073 52.883 53.050 -0.157 0.000 0.937 309 N CB 1.897 39.910 38.487 -0.789 0.000 1.122 309 N HN 0.757 nan 8.380 nan 0.000 0.499 310 S N 0.481 116.430 115.700 0.414 0.000 2.588 310 S HA 0.965 5.435 4.470 0.000 0.000 0.275 310 S C -0.916 173.975 174.600 0.485 0.000 1.130 310 S CA -0.801 57.630 58.200 0.386 0.000 0.855 310 S CB 2.245 65.551 63.200 0.177 0.000 1.116 310 S HN 0.580 nan 8.310 nan 0.000 0.472 311 A N 0.734 123.763 122.820 0.349 0.000 2.515 311 A HA 0.827 5.147 4.320 0.000 0.000 0.299 311 A C -1.756 175.925 177.584 0.162 0.000 1.179 311 A CA -0.872 51.320 52.037 0.259 0.000 0.656 311 A CB 0.676 19.853 19.000 0.295 0.000 1.306 311 A HN 0.881 nan 8.150 nan 0.000 0.459 312 I N 0.854 121.523 120.570 0.164 0.000 2.406 312 I HA 0.433 4.603 4.170 0.000 0.000 0.290 312 I C -0.799 175.424 176.117 0.176 0.000 0.999 312 I CA -0.466 60.918 61.300 0.140 0.000 1.124 312 I CB 1.650 39.735 38.000 0.143 0.000 1.289 312 I HN 0.616 nan 8.210 nan 0.000 0.441 313 L N 7.471 128.749 121.223 0.091 0.000 2.309 313 L HA 0.539 4.879 4.340 0.000 0.000 0.282 313 L C -0.902 175.975 176.870 0.013 0.000 1.036 313 L CA -0.348 54.514 54.840 0.038 0.000 0.806 313 L CB 0.929 42.942 42.059 -0.076 0.000 1.220 313 L HN 0.541 nan 8.230 nan 0.000 0.429 314 K N 4.024 124.420 120.400 -0.007 0.000 2.378 314 K HA 0.810 5.130 4.320 0.000 0.000 0.252 314 K C -1.407 174.927 176.600 -0.443 0.000 0.931 314 K CA -0.691 55.424 56.287 -0.286 0.000 0.794 314 K CB 2.175 34.476 32.500 -0.332 0.000 1.181 314 K HN 0.676 nan 8.250 nan 0.000 0.425 315 A N 2.987 125.502 122.820 -0.509 0.000 2.393 315 A HA 0.690 5.010 4.320 0.000 0.000 0.306 315 A C -1.731 175.792 177.584 -0.103 0.000 1.050 315 A CA -0.714 51.225 52.037 -0.163 0.000 0.724 315 A CB 1.067 20.074 19.000 0.012 0.000 1.248 315 A HN 0.642 nan 8.150 nan 0.000 0.424 316 W N 0.841 122.335 121.300 0.324 0.000 2.819 316 W HA 0.662 5.322 4.660 0.000 0.000 0.337 316 W C -0.480 176.134 176.519 0.158 0.000 1.077 316 W CA -0.510 56.964 57.345 0.215 0.000 1.226 316 W CB 2.582 32.144 29.460 0.170 0.000 1.419 316 W HN 0.631 nan 8.180 nan 0.000 0.502 317 S N 1.583 117.399 115.700 0.193 0.000 2.614 317 S HA 0.301 4.771 4.470 0.000 0.000 0.275 317 S C -1.123 173.484 174.600 0.012 0.000 1.161 317 S CA -0.370 57.903 58.200 0.122 0.000 0.969 317 S CB 1.529 64.766 63.200 0.061 0.000 1.059 317 S HN 0.411 nan 8.310 nan 0.000 0.482 318 c N 5.261 123.889 118.600 0.047 0.000 2.255 318 c HA 0.747 5.317 4.570 0.000 0.000 0.326 318 c C -0.098 173.944 174.090 -0.079 0.000 1.258 318 c CA -0.559 55.769 56.329 -0.001 0.000 1.676 318 c CB -1.359 41.168 42.510 0.028 0.000 2.314 318 c HN 0.807 nan 8.230 nan 0.000 0.509 319 I N 3.598 124.061 120.570 -0.177 0.000 2.619 319 I HA 0.520 4.690 4.170 0.000 0.000 0.292 319 I C -0.650 175.308 176.117 -0.264 0.000 1.100 319 I CA -0.265 60.832 61.300 -0.337 0.000 1.043 319 I CB 1.772 39.310 38.000 -0.770 0.000 1.239 319 I HN 0.556 nan 8.210 nan 0.000 0.420 320 E N 6.135 126.226 120.200 -0.182 0.000 2.130 320 E HA 0.299 4.649 4.350 0.000 0.000 0.284 320 E C -1.729 174.901 176.600 0.051 0.000 1.018 320 E CA -0.353 56.036 56.400 -0.019 0.000 0.817 320 E CB 1.150 30.869 29.700 0.033 0.000 1.078 320 E HN 0.473 nan 8.360 nan 0.000 0.396 321 Y N 1.419 121.825 120.300 0.175 0.000 2.420 321 Y HA 0.325 4.875 4.550 0.000 0.000 0.334 321 Y C 0.597 176.588 175.900 0.153 0.000 1.094 321 Y CA -0.904 57.327 58.100 0.219 0.000 1.126 321 Y CB 1.257 39.804 38.460 0.146 0.000 1.217 321 Y HN 0.216 nan 8.280 nan 0.000 0.462 322 R N 4.442 125.111 120.500 0.282 0.000 2.196 322 R HA 0.265 4.605 4.340 0.000 0.000 0.340 322 R C -2.642 173.732 176.300 0.124 0.000 1.043 322 R CA -1.683 54.465 56.100 0.079 0.000 0.883 322 R CB 0.524 30.728 30.300 -0.160 0.000 1.078 322 R HN 0.368 nan 8.270 nan 0.000 0.462 323 P HA 0.123 nan 4.420 nan 0.000 0.284 323 P C -1.056 176.387 177.300 0.238 0.000 1.258 323 P CA -0.659 62.523 63.100 0.137 0.000 0.824 323 P CB 1.043 32.800 31.700 0.095 0.000 1.038 324 N N 2.801 121.608 118.700 0.177 0.000 2.455 324 N HA 0.186 4.926 4.740 0.000 0.000 0.280 324 N C -1.703 173.805 175.510 -0.003 0.000 1.055 324 N CA -1.819 51.290 53.050 0.099 0.000 0.961 324 N CB 0.383 38.884 38.487 0.024 0.000 1.121 324 N HN 0.246 nan 8.380 nan 0.000 0.476 325 P HA -0.162 nan 4.420 nan 0.000 0.219 325 P C 0.478 177.511 177.300 -0.444 0.000 1.144 325 P CA 1.379 64.025 63.100 -0.757 0.000 0.806 325 P CB 0.155 31.557 31.700 -0.497 0.000 0.771 326 N N -1.949 116.620 118.700 -0.218 0.000 2.336 326 N HA 0.175 4.915 4.740 0.000 0.000 0.189 326 N C 0.299 175.751 175.510 -0.097 0.000 1.113 326 N CA -0.173 52.791 53.050 -0.143 0.000 0.858 326 N CB 0.034 38.464 38.487 -0.094 0.000 0.970 326 N HN -0.051 nan 8.380 nan 0.000 0.471 327 A N 0.632 123.408 122.820 -0.073 0.000 2.303 327 A HA 0.497 4.817 4.320 0.000 0.000 0.317 327 A C 1.057 178.632 177.584 -0.015 0.000 1.149 327 A CA -0.825 51.191 52.037 -0.034 0.000 0.822 327 A CB 0.578 19.566 19.000 -0.020 0.000 1.131 327 A HN 0.401 nan 8.150 nan 0.000 0.493 328 M N 2.924 122.510 119.600 -0.023 0.000 2.394 328 M HA -0.027 4.453 4.480 0.000 0.000 0.264 328 M C 1.339 177.622 176.300 -0.029 0.000 1.073 328 M CA 1.805 57.087 55.300 -0.031 0.000 1.111 328 M CB -0.812 31.780 32.600 -0.014 0.000 1.401 328 M HN 0.661 nan 8.290 nan 0.000 0.448 329 L N -1.773 119.469 121.223 0.032 0.000 2.456 329 L HA -0.084 4.256 4.340 0.000 0.000 0.224 329 L C 2.209 179.104 176.870 0.041 0.000 1.148 329 L CA 1.343 56.246 54.840 0.103 0.000 0.825 329 L CB -1.363 40.746 42.059 0.084 0.000 0.937 329 L HN 0.319 nan 8.230 nan 0.000 0.450 330 Y N 1.498 121.731 120.300 -0.113 0.000 2.256 330 Y HA -0.319 4.231 4.550 0.000 0.000 0.288 330 Y C 2.945 178.728 175.900 -0.194 0.000 1.155 330 Y CA 2.241 60.273 58.100 -0.112 0.000 1.203 330 Y CB -0.223 38.178 38.460 -0.099 0.000 0.980 330 Y HN 0.427 nan 8.280 nan 0.000 0.530 331 Q N -0.451 119.227 119.800 -0.203 0.000 2.152 331 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 331 Q C 0.971 176.627 176.000 -0.573 0.000 0.985 331 Q CA 1.889 57.410 55.803 -0.471 0.000 0.863 331 Q CB -0.383 27.852 28.738 -0.839 0.000 0.904 331 Q HN 0.616 nan 8.270 nan 0.000 0.422 332 F N -0.074 119.879 119.950 0.004 0.000 2.664 332 F HA 0.297 4.824 4.527 -0.000 0.000 0.301 332 F C 1.144 176.946 175.800 0.003 0.000 1.126 332 F CA -0.418 57.590 58.000 0.014 0.000 1.373 332 F CB 0.151 39.166 39.000 0.026 0.000 1.042 332 F HN -0.001 nan 8.300 nan 0.000 0.535 333 G N -0.304 108.456 108.800 -0.066 0.000 2.599 333 G HA2 0.474 4.434 3.960 0.000 0.000 0.264 333 G HA3 0.474 4.434 3.960 0.000 0.000 0.264 333 G C -1.052 173.798 174.900 -0.082 0.000 1.200 333 G CA -0.035 44.950 45.100 -0.192 0.000 0.896 333 G HN 0.542 nan 8.290 nan 0.000 0.536 334 H N -2.830 116.191 119.070 -0.081 0.000 2.917 334 H HA 0.381 4.937 4.556 0.000 0.000 0.299 334 H C -1.585 173.705 175.328 -0.063 0.000 1.418 334 H CA -1.082 54.928 56.048 -0.063 0.000 1.138 334 H CB 0.393 30.138 29.762 -0.027 0.000 1.830 334 H HN 0.314 nan 8.280 nan 0.000 0.514 335 D N 0.568 121.024 120.400 0.093 0.000 2.345 335 D HA 0.207 4.847 4.640 0.000 0.000 0.247 335 D C 0.195 176.536 176.300 0.069 0.000 1.108 335 D CA -0.096 53.893 54.000 -0.019 0.000 0.894 335 D CB 1.568 42.331 40.800 -0.061 0.000 1.203 335 D HN 0.546 nan 8.370 nan 0.000 0.430 336 S N 2.515 118.189 115.700 -0.043 0.000 2.560 336 S HA 0.148 4.618 4.470 0.000 0.000 0.284 336 S C -2.276 172.317 174.600 -0.012 0.000 1.327 336 S CA -1.127 57.105 58.200 0.052 0.000 1.055 336 S CB 0.530 63.832 63.200 0.169 0.000 0.868 336 S HN 0.199 nan 8.310 nan 0.000 0.506 337 P HA 0.208 nan 4.420 nan 0.000 0.269 337 P C -2.602 174.646 177.300 -0.088 0.000 1.209 337 P CA -1.427 61.641 63.100 -0.052 0.000 0.776 337 P CB -0.499 31.161 31.700 -0.067 0.000 0.876 338 P HA -0.010 nan 4.420 nan 0.000 0.269 338 P C 0.152 177.401 177.300 -0.084 0.000 1.215 338 P CA -0.310 62.743 63.100 -0.078 0.000 0.780 338 P CB 0.379 32.041 31.700 -0.062 0.000 0.898 339 L N 2.203 123.385 121.223 -0.068 0.000 2.640 339 L HA -0.004 4.336 4.340 0.000 0.000 0.280 339 L C 0.242 177.075 176.870 -0.061 0.000 1.229 339 L CA 1.134 55.934 54.840 -0.065 0.000 0.919 339 L CB -1.017 41.022 42.059 -0.034 0.000 1.168 339 L HN 0.314 nan 8.230 nan 0.000 0.496 340 D N 3.533 123.887 120.400 -0.076 0.000 2.412 340 D HA 0.085 4.725 4.640 0.000 0.000 0.276 340 D C 0.809 177.098 176.300 -0.019 0.000 1.196 340 D CA -0.316 53.657 54.000 -0.046 0.000 0.905 340 D CB 0.931 41.697 40.800 -0.056 0.000 1.081 340 D HN 0.724 nan 8.370 nan 0.000 0.502 341 E N 1.493 121.692 120.200 -0.001 0.000 2.187 341 E HA -0.158 4.192 4.350 0.000 0.000 0.199 341 E C 1.471 178.100 176.600 0.048 0.000 1.004 341 E CA 1.284 57.697 56.400 0.022 0.000 0.813 341 E CB 0.098 29.811 29.700 0.022 0.000 0.736 341 E HN 0.343 nan 8.360 nan 0.000 0.468 342 V N 0.172 120.114 119.914 0.047 0.000 2.407 342 V HA -0.142 3.978 4.120 0.000 0.000 0.245 342 V C 2.320 178.478 176.094 0.106 0.000 1.041 342 V CA 1.534 63.874 62.300 0.068 0.000 1.040 342 V CB -0.828 31.028 31.823 0.055 0.000 0.671 342 V HN 0.426 nan 8.190 nan 0.000 0.455 343 A N -0.032 122.850 122.820 0.103 0.000 1.933 343 A HA -0.129 4.191 4.320 0.000 0.000 0.218 343 A C 2.204 179.942 177.584 0.256 0.000 1.175 343 A CA 1.604 53.750 52.037 0.182 0.000 0.628 343 A CB -0.513 18.573 19.000 0.144 0.000 0.814 343 A HN 0.493 nan 8.150 nan 0.000 0.444 344 L N -1.232 120.082 121.223 0.152 0.000 2.141 344 L HA -0.205 4.135 4.340 0.000 0.000 0.209 344 L C 2.832 179.870 176.870 0.280 0.000 1.094 344 L CA 1.644 56.606 54.840 0.204 0.000 0.763 344 L CB -0.441 41.681 42.059 0.105 0.000 0.908 344 L HN 0.450 nan 8.230 nan 0.000 0.437 345 Q N 0.089 120.009 119.800 0.200 0.000 2.083 345 Q HA -0.174 4.166 4.340 0.000 0.000 0.198 345 Q C 2.083 178.201 176.000 0.197 0.000 0.969 345 Q CA 1.349 57.257 55.803 0.175 0.000 0.838 345 Q CB 0.105 28.912 28.738 0.115 0.000 0.900 345 Q HN 0.247 nan 8.270 nan 0.000 0.436 346 E N -0.808 119.519 120.200 0.212 0.000 2.106 346 E HA -0.162 4.188 4.350 0.000 0.000 0.192 346 E C 1.674 178.429 176.600 0.259 0.000 0.984 346 E CA 0.756 57.269 56.400 0.188 0.000 0.806 346 E CB -0.553 29.250 29.700 0.172 0.000 0.750 346 E HN 0.470 nan 8.360 nan 0.000 0.458 347 Y N 1.923 122.396 120.300 0.287 0.000 2.081 347 Y HA -0.316 4.234 4.550 -0.000 0.000 0.280 347 Y C 2.326 178.425 175.900 0.332 0.000 1.163 347 Y CA 2.210 60.561 58.100 0.418 0.000 1.135 347 Y CB -0.089 38.687 38.460 0.526 0.000 0.970 347 Y HN -0.090 nan 8.280 nan 0.000 0.498 348 R N -0.311 120.406 120.500 0.361 0.000 2.073 348 R HA -0.117 4.223 4.340 0.000 0.000 0.234 348 R C 2.423 178.751 176.300 0.047 0.000 1.134 348 R CA 2.110 58.317 56.100 0.178 0.000 0.952 348 R CB -1.244 29.181 30.300 0.209 0.000 0.850 348 R HN 0.372 nan 8.270 nan 0.000 0.433 349 T N 0.038 114.622 114.554 0.050 0.000 2.708 349 T HA -0.087 4.263 4.350 0.000 0.000 0.266 349 T C 1.881 176.522 174.700 -0.099 0.000 1.037 349 T CA 1.435 63.530 62.100 -0.009 0.000 1.146 349 T CB -0.289 68.586 68.868 0.012 0.000 0.865 349 T HN -0.041 nan 8.240 nan 0.000 0.435 350 V N 1.651 121.458 119.914 -0.178 0.000 2.295 350 V HA -0.180 3.940 4.120 0.000 0.000 0.246 350 V C 2.871 178.671 176.094 -0.489 0.000 1.049 350 V CA 1.784 63.830 62.300 -0.424 0.000 1.024 350 V CB -1.137 30.220 31.823 -0.777 0.000 0.648 350 V HN 0.534 nan 8.190 nan 0.000 0.447 351 A N -0.404 122.182 122.820 -0.389 0.000 1.933 351 A HA -0.259 4.061 4.320 0.000 0.000 0.218 351 A C 2.403 179.923 177.584 -0.106 0.000 1.175 351 A CA 2.010 53.940 52.037 -0.178 0.000 0.628 351 A CB -0.570 18.381 19.000 -0.082 0.000 0.814 351 A HN 0.477 nan 8.150 nan 0.000 0.444 352 R N -0.332 120.115 120.500 -0.088 0.000 2.189 352 R HA -0.030 4.310 4.340 0.000 0.000 0.218 352 R C 1.571 177.840 176.300 -0.052 0.000 1.074 352 R CA 1.414 57.487 56.100 -0.045 0.000 0.991 352 R CB -0.067 30.220 30.300 -0.022 0.000 0.883 352 R HN 0.522 nan 8.270 nan 0.000 0.457 353 S N 0.189 115.834 115.700 -0.090 0.000 2.486 353 S HA 0.153 4.623 4.470 0.000 0.000 0.220 353 S C 0.751 175.304 174.600 -0.079 0.000 1.011 353 S CA -0.140 58.013 58.200 -0.079 0.000 0.921 353 S CB 0.222 63.367 63.200 -0.092 0.000 0.785 353 S HN 0.142 nan 8.310 nan 0.000 0.517 354 L N 2.168 123.326 121.223 -0.109 0.000 2.464 354 L HA 0.261 4.601 4.340 0.000 0.000 0.264 354 L C -2.095 174.763 176.870 -0.021 0.000 1.199 354 L CA -1.783 53.011 54.840 -0.077 0.000 0.818 354 L CB -0.232 41.768 42.059 -0.098 0.000 1.102 354 L HN 0.022 nan 8.230 nan 0.000 0.473 355 P HA 0.092 nan 4.420 nan 0.000 0.275 355 P C 0.765 178.091 177.300 0.044 0.000 1.266 355 P CA -0.623 62.502 63.100 0.041 0.000 0.793 355 P CB 0.640 32.379 31.700 0.064 0.000 1.074 356 V N -0.775 119.187 119.914 0.079 0.000 2.295 356 V HA -0.063 4.057 4.120 0.000 0.000 0.246 356 V C 1.065 177.160 176.094 0.002 0.000 1.049 356 V CA 2.532 64.876 62.300 0.073 0.000 1.024 356 V CB -1.163 30.748 31.823 0.146 0.000 0.648 356 V HN 0.780 nan 8.190 nan 0.000 0.447 357 A N -1.844 120.953 122.820 -0.039 0.000 2.529 357 A HA 0.790 5.110 4.320 0.000 0.000 0.296 357 A C -1.385 176.014 177.584 -0.307 0.000 1.205 357 A CA -0.241 51.626 52.037 -0.284 0.000 0.671 357 A CB 1.923 20.575 19.000 -0.579 0.000 1.301 357 A HN 0.032 nan 8.150 nan 0.000 0.450 358 V N 0.137 119.774 119.914 -0.462 0.000 3.216 358 V HA 0.516 4.636 4.120 0.000 0.000 0.302 358 V C -0.783 175.152 176.094 -0.264 0.000 1.286 358 V CA -0.439 61.751 62.300 -0.184 0.000 1.048 358 V CB 2.122 33.945 31.823 0.000 0.000 1.081 358 V HN 1.208 nan 8.190 nan 0.000 0.442 359 I N 1.788 122.365 120.570 0.012 0.000 3.060 359 I HA 0.481 4.651 4.170 0.000 0.000 0.285 359 I C 1.444 177.539 176.117 -0.036 0.000 1.190 359 I CA 0.522 61.839 61.300 0.028 0.000 1.363 359 I CB 0.786 38.848 38.000 0.103 0.000 1.396 359 I HN 0.705 nan 8.210 nan 0.000 0.607 360 A N 3.987 126.763 122.820 -0.072 0.000 1.908 360 A HA -0.092 4.228 4.320 0.000 0.000 0.218 360 A C 2.278 179.886 177.584 0.041 0.000 1.181 360 A CA 1.881 53.882 52.037 -0.060 0.000 0.627 360 A CB -1.241 17.666 19.000 -0.153 0.000 0.818 360 A HN 1.085 nan 8.150 nan 0.000 0.445 361 A N -1.089 121.742 122.820 0.017 0.000 2.245 361 A HA -0.126 4.194 4.320 0.000 0.000 0.217 361 A C 1.534 179.107 177.584 -0.018 0.000 1.171 361 A CA 1.455 53.499 52.037 0.013 0.000 0.688 361 A CB -0.418 18.582 19.000 -0.000 0.000 0.781 361 A HN 0.704 nan 8.150 nan 0.000 0.479 362 Q N -0.050 119.731 119.800 -0.032 0.000 2.141 362 Q HA 0.106 4.446 4.340 0.000 0.000 0.248 362 Q C -0.201 175.701 176.000 -0.164 0.000 0.834 362 Q CA -0.261 55.497 55.803 -0.074 0.000 1.096 362 Q CB 0.065 28.779 28.738 -0.039 0.000 1.189 362 Q HN 0.936 nan 8.270 nan 0.000 0.471 363 N N 0.000 118.544 118.700 -0.260 0.000 1.763 363 N HA 0.000 4.740 4.740 0.000 0.000 0.220 363 N CA 0.000 52.612 53.050 -0.730 0.000 0.885 363 N CB 0.000 38.026 38.487 -0.767 0.000 1.341 363 N HN 0.000 nan 8.380 nan 0.000 0.667